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/NEW-1e682582/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NEW-1e682582/inputs/seq.fa: 1 curr_seq: _CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/NEW-1e682582/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NEW-1e682582/inputs/seq.fa: 1 curr_seq: _CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/NEW-1e682582/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NEW-1e682582/inputs/seq.fa: 1 curr_seq: _CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/NEW-1e682582/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NEW-1e682582/inputs/seq.fa: 1 curr_seq: _CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/NEW-1e682582/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NEW-1e682582/inputs/seq.fa: 1 curr_seq: _CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/NEW-1e682582/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NEW-1e682582/inputs/seq.fa: 1 curr_seq: _CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/NEW-1e682582/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NEW-1e682582/inputs/seq.fa: 1 curr_seq: _CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/NEW-1e682582/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NEW-1e682582/inputs/seq.fa: 1 curr_seq: _CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/NEW-1e682582/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NEW-1e682582/inputs/seq.fa: 1 curr_seq: _CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/NEW-1e682582/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NEW-1e682582/inputs/seq.fa: 1 curr_seq: _CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACCGAUUUCGCCACCUUUGGUGGCAGGAGGACUAUUUAUUUGCUUUUCU 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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: -203.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254545 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 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: 1 Temperature: 0.950000 Total energy: -203.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254545 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -203.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254545 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 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: 1 Temperature: 1.050000 Total energy: -203.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254545 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -203.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254545 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -203.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254545 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -203.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254545 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -203.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254545 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -203.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254545 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -203.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254545 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -275.560633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.560633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.560633 (E_RNA) where: Base-Base interactions energy: -128.280 where: short stacking energy: -124.903 Base-Backbone interact. energy: 2.669 local terms energy: -149.950494 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -24.516 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -254.869708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.869708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.869708 (E_RNA) where: Base-Base interactions energy: -112.525 where: short stacking energy: -103.630 Base-Backbone interact. energy: -0.722 local terms energy: -141.623203 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -243.185959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.185959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.185959 (E_RNA) where: Base-Base interactions energy: -96.518 where: short stacking energy: -96.518 Base-Backbone interact. energy: 0.230 local terms energy: -146.898259 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -21.656 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -218.126131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.126131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.126131 (E_RNA) where: Base-Base interactions energy: -84.224 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.566 local terms energy: -133.335803 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -20.856 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -213.620462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.620462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.620462 (E_RNA) where: Base-Base interactions energy: -85.582 where: short stacking energy: -83.619 Base-Backbone interact. energy: -0.154 local terms energy: -127.884512 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -14.733 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -202.379922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.379922 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -197.961076 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -202.379922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.379922 (E_RNA) where: Base-Base interactions energy: -4.419 where: short stacking energy: -4.419 Base-Backbone interact. energy: -0.000 local terms energy: -197.961076 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -201.844961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.844961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.844961 (E_RNA) where: Base-Base interactions energy: -6.182 where: short stacking energy: -6.182 Base-Backbone interact. energy: -0.000 local terms energy: -195.662620 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -201.843902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.843902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.843902 (E_RNA) where: Base-Base interactions energy: -6.181 where: short stacking energy: -6.181 Base-Backbone interact. energy: -0.000 local terms energy: -195.662620 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -201.879974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.879974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.879974 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -195.699827 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -316.597864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.597864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.597864 (E_RNA) where: Base-Base interactions energy: -165.583 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.843 local terms energy: -150.172339 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -285.666707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.666707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.666707 (E_RNA) where: Base-Base interactions energy: -133.226 where: short stacking energy: -110.160 Base-Backbone interact. energy: -0.089 local terms energy: -152.351826 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -253.167388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.167388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.167388 (E_RNA) where: Base-Base interactions energy: -108.921 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.281 local terms energy: -143.965318 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -240.000470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.000470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.000470 (E_RNA) where: Base-Base interactions energy: -108.468 where: short stacking energy: -91.901 Base-Backbone interact. energy: 1.521 local terms energy: -133.053714 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.181 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -246.633303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.633303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.633303 (E_RNA) where: Base-Base interactions energy: -114.789 where: short stacking energy: -89.450 Base-Backbone interact. energy: 0.229 local terms energy: -132.073465 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -226.500899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.500899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.500899 (E_RNA) where: Base-Base interactions energy: -95.344 where: short stacking energy: -79.623 Base-Backbone interact. energy: 0.192 local terms energy: -131.348470 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -166.383753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.383753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.383753 (E_RNA) where: Base-Base interactions energy: -74.300 where: short stacking energy: -51.302 Base-Backbone interact. energy: -0.554 local terms energy: -91.530159 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -175.484280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.484280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.484280 (E_RNA) where: Base-Base interactions energy: -85.473 where: short stacking energy: -46.840 Base-Backbone interact. energy: 1.093 local terms energy: -91.104800 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: 8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -159.280182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.280182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.280182 (E_RNA) where: Base-Base interactions energy: -58.185 where: short stacking energy: -55.815 Base-Backbone interact. energy: -0.550 local terms energy: -100.545228 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -155.829793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.829793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.829793 (E_RNA) where: Base-Base interactions energy: -56.507 where: short stacking energy: -55.841 Base-Backbone interact. energy: -0.867 local terms energy: -98.456037 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -345.194957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.194957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.194957 (E_RNA) where: Base-Base interactions energy: -197.644 where: short stacking energy: -110.752 Base-Backbone interact. energy: -0.811 local terms energy: -146.740358 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -19.353 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: 4 Temperature: 0.950000 Total energy: -318.799162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.799162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.799162 (E_RNA) where: Base-Base interactions energy: -150.948 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.098 local terms energy: -167.752796 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -241.468684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.468684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.468684 (E_RNA) where: Base-Base interactions energy: -95.515 where: short stacking energy: -89.831 Base-Backbone interact. energy: -0.309 local terms energy: -145.644974 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -329.200657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.200657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.200657 (E_RNA) where: Base-Base interactions energy: -194.828 where: short stacking energy: -94.154 Base-Backbone interact. energy: -1.039 local terms energy: -133.333501 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -220.803070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.803070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.803070 (E_RNA) where: Base-Base interactions energy: -92.383 where: short stacking energy: -58.068 Base-Backbone interact. energy: -0.810 local terms energy: -127.609259 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -6.032 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -207.452273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.452273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.452273 (E_RNA) where: Base-Base interactions energy: -93.021 where: short stacking energy: -67.471 Base-Backbone interact. energy: -0.615 local terms energy: -113.816173 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -12.170 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -186.471368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.471368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.471368 (E_RNA) where: Base-Base interactions energy: -62.134 where: short stacking energy: -51.018 Base-Backbone interact. energy: -0.295 local terms energy: -124.042158 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -182.274986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.274986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.274986 (E_RNA) where: Base-Base interactions energy: -63.232 where: short stacking energy: -62.103 Base-Backbone interact. energy: -0.567 local terms energy: -118.475730 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -10.468 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -163.207024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.207024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.207024 (E_RNA) where: Base-Base interactions energy: -63.851 where: short stacking energy: -51.984 Base-Backbone interact. energy: -0.555 local terms energy: -98.801155 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.706 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -146.591550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.591550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.591550 (E_RNA) where: Base-Base interactions energy: -53.517 where: short stacking energy: -50.222 Base-Backbone interact. energy: 0.740 local terms energy: -93.814925 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -338.051516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.051516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.051516 (E_RNA) where: Base-Base interactions energy: -187.642 where: short stacking energy: -103.357 Base-Backbone interact. energy: -1.030 local terms energy: -149.379515 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -325.672205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.672205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.672205 (E_RNA) where: Base-Base interactions energy: -161.385 where: short stacking energy: -107.379 Base-Backbone interact. energy: -0.293 local terms energy: -163.994698 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -299.450797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.450797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.450797 (E_RNA) where: Base-Base interactions energy: -156.616 where: short stacking energy: -76.717 Base-Backbone interact. energy: 2.335 local terms energy: -145.169603 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -354.602596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.602596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.602596 (E_RNA) where: Base-Base interactions energy: -230.978 where: short stacking energy: -98.793 Base-Backbone interact. energy: -0.406 local terms energy: -123.219125 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -235.386665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.386665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.386665 (E_RNA) where: Base-Base interactions energy: -97.433 where: short stacking energy: -70.631 Base-Backbone interact. energy: 0.240 local terms energy: -138.194222 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -220.558080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.558080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.558080 (E_RNA) where: Base-Base interactions energy: -99.243 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.406 local terms energy: -120.908523 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -229.284883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.284883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.284883 (E_RNA) where: Base-Base interactions energy: -100.930 where: short stacking energy: -68.323 Base-Backbone interact. energy: 1.112 local terms energy: -129.466571 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.846 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: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -197.582205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.582205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.582205 (E_RNA) where: Base-Base interactions energy: -79.594 where: short stacking energy: -53.301 Base-Backbone interact. energy: -0.895 local terms energy: -117.093650 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -2.215 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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -150.583959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.583959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.583959 (E_RNA) where: Base-Base interactions energy: -49.820 where: short stacking energy: -38.749 Base-Backbone interact. energy: 0.854 local terms energy: -101.617619 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -163.548536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.548536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.548536 (E_RNA) where: Base-Base interactions energy: -63.313 where: short stacking energy: -41.843 Base-Backbone interact. energy: -1.231 local terms energy: -99.004676 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.053 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -352.655329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.655329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.655329 (E_RNA) where: Base-Base interactions energy: -206.474 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.852 local terms energy: -145.329984 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -317.609805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.609805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.609805 (E_RNA) where: Base-Base interactions energy: -170.104 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.480 local terms energy: -147.025792 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -27.262 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -389.945828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.945828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.945828 (E_RNA) where: Base-Base interactions energy: -224.151 where: short stacking energy: -124.132 Base-Backbone interact. energy: 0.377 local terms energy: -166.172079 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -302.134342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.134342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.134342 (E_RNA) where: Base-Base interactions energy: -169.827 where: short stacking energy: -81.922 Base-Backbone interact. energy: -0.137 local terms energy: -132.170113 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -10.589 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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -334.060864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.060864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.060864 (E_RNA) where: Base-Base interactions energy: -199.352 where: short stacking energy: -98.170 Base-Backbone interact. energy: -0.791 local terms energy: -133.918519 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -199.641685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.641685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.641685 (E_RNA) where: Base-Base interactions energy: -61.779 where: short stacking energy: -61.114 Base-Backbone interact. energy: -0.620 local terms energy: -137.242488 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -11.911 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -245.070172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.070172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.070172 (E_RNA) where: Base-Base interactions energy: -123.796 where: short stacking energy: -68.343 Base-Backbone interact. energy: -1.214 local terms energy: -120.059960 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -178.069644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.069644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.069644 (E_RNA) where: Base-Base interactions energy: -85.478 where: short stacking energy: -59.870 Base-Backbone interact. energy: -0.833 local terms energy: -91.758336 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: 3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -178.568765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.568765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.568765 (E_RNA) where: Base-Base interactions energy: -69.080 where: short stacking energy: -55.308 Base-Backbone interact. energy: 1.792 local terms energy: -111.280455 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -9.043 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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -153.777908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.777908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.777908 (E_RNA) where: Base-Base interactions energy: -54.010 where: short stacking energy: -50.918 Base-Backbone interact. energy: -0.030 local terms energy: -99.737840 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -364.049026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.049026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.049026 (E_RNA) where: Base-Base interactions energy: -211.152 where: short stacking energy: -115.411 Base-Backbone interact. energy: -1.078 local terms energy: -151.819015 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -431.466898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.466898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.466898 (E_RNA) where: Base-Base interactions energy: -259.851 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.022 local terms energy: -171.594441 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -43.319 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -300.763454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.763454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.763454 (E_RNA) where: Base-Base interactions energy: -167.702 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.150 local terms energy: -132.912062 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -27.146 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -353.893259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.893259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.893259 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -104.927 Base-Backbone interact. energy: -1.356 local terms energy: -135.062484 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -20.923 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: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -378.231992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.231992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.231992 (E_RNA) where: Base-Base interactions energy: -236.615 where: short stacking energy: -91.422 Base-Backbone interact. energy: -1.036 local terms energy: -140.580691 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -291.758320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.758320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.758320 (E_RNA) where: Base-Base interactions energy: -174.307 where: short stacking energy: -79.885 Base-Backbone interact. energy: -2.085 local terms energy: -115.366142 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -176.555590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.555590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.555590 (E_RNA) where: Base-Base interactions energy: -76.060 where: short stacking energy: -55.562 Base-Backbone interact. energy: -1.809 local terms energy: -98.686399 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -1.827 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -193.896758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.896758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.896758 (E_RNA) where: Base-Base interactions energy: -80.457 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.353 local terms energy: -113.086779 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -172.854482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.854482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.854482 (E_RNA) where: Base-Base interactions energy: -68.441 where: short stacking energy: -45.577 Base-Backbone interact. energy: -0.307 local terms energy: -104.106388 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -164.814572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.814572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.814572 (E_RNA) where: Base-Base interactions energy: -62.780 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.221 local terms energy: -101.812990 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -428.999956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.999956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.999956 (E_RNA) where: Base-Base interactions energy: -263.460 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.380 local terms energy: -165.160443 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -410.955972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.955972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.955972 (E_RNA) where: Base-Base interactions energy: -251.055 where: short stacking energy: -122.807 Base-Backbone interact. energy: -0.749 local terms energy: -159.152036 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -408.099388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.099388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.099388 (E_RNA) where: Base-Base interactions energy: -251.491 where: short stacking energy: -121.005 Base-Backbone interact. energy: 1.290 local terms energy: -157.897958 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -303.556371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.556371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.556371 (E_RNA) where: Base-Base interactions energy: -160.433 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.337 local terms energy: -142.786110 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -25.173 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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -429.332204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.332204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.332204 (E_RNA) where: Base-Base interactions energy: -297.402 where: short stacking energy: -119.117 Base-Backbone interact. energy: 1.441 local terms energy: -133.371708 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -331.914195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.914195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.914195 (E_RNA) where: Base-Base interactions energy: -206.473 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.701 local terms energy: -124.740293 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -182.394759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.394759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.394759 (E_RNA) where: Base-Base interactions energy: -78.749 where: short stacking energy: -52.164 Base-Backbone interact. energy: -0.403 local terms energy: -103.242782 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -183.303160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.303160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.303160 (E_RNA) where: Base-Base interactions energy: -77.956 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.270 local terms energy: -105.077016 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -20.150 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -163.645934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.645934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.645934 (E_RNA) where: Base-Base interactions energy: -63.936 where: short stacking energy: -42.389 Base-Backbone interact. energy: 1.110 local terms energy: -100.819555 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: 5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -142.095196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.095196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.095196 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -28.562 Base-Backbone interact. energy: -1.497 local terms energy: -99.073097 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -453.882496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.882496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.882496 (E_RNA) where: Base-Base interactions energy: -281.125 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.283 local terms energy: -172.474386 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -45.241 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: 9 Temperature: 0.950000 Total energy: -451.051761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.051761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.051761 (E_RNA) where: Base-Base interactions energy: -281.382 where: short stacking energy: -126.448 Base-Backbone interact. energy: -1.266 local terms energy: -168.403755 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -43.804 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -408.459756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.459756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.459756 (E_RNA) where: Base-Base interactions energy: -251.676 where: short stacking energy: -123.981 Base-Backbone interact. energy: -0.993 local terms energy: -155.790946 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -35.082 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -435.448485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.448485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.448485 (E_RNA) where: Base-Base interactions energy: -308.395 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.633 local terms energy: -126.420173 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -288.149606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.149606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.149606 (E_RNA) where: Base-Base interactions energy: -167.302 where: short stacking energy: -94.749 Base-Backbone interact. energy: 3.254 local terms energy: -124.101842 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -13.888 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -337.485076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.485076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.485076 (E_RNA) where: Base-Base interactions energy: -206.572 where: short stacking energy: -103.785 Base-Backbone interact. energy: 0.248 local terms energy: -131.160266 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -264.299297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.299297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.299297 (E_RNA) where: Base-Base interactions energy: -135.020 where: short stacking energy: -60.557 Base-Backbone interact. energy: -0.086 local terms energy: -129.193803 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -181.527105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.527105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.527105 (E_RNA) where: Base-Base interactions energy: -90.264 where: short stacking energy: -53.983 Base-Backbone interact. energy: -0.559 local terms energy: -90.704620 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -4.165 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -176.453222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.453222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.453222 (E_RNA) where: Base-Base interactions energy: -65.303 where: short stacking energy: -55.325 Base-Backbone interact. energy: -0.492 local terms energy: -110.657475 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -150.443529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.443529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.443529 (E_RNA) where: Base-Base interactions energy: -60.458 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.697 local terms energy: -89.288792 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: 3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -459.781102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.781102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.781102 (E_RNA) where: Base-Base interactions energy: -286.364 where: short stacking energy: -147.263 Base-Backbone interact. energy: -2.286 local terms energy: -171.130676 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -429.966808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.966808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.966808 (E_RNA) where: Base-Base interactions energy: -259.014 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.607 local terms energy: -170.346301 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -460.978226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.978226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.978226 (E_RNA) where: Base-Base interactions energy: -304.412 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.012 local terms energy: -156.554482 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -400.877660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.877660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.877660 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -114.216 Base-Backbone interact. energy: -0.968 local terms energy: -147.966479 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -23.567 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -394.766963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.766963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.766963 (E_RNA) where: Base-Base interactions energy: -243.834 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.264 local terms energy: -150.668341 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -34.096 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -274.958301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.958301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.958301 (E_RNA) where: Base-Base interactions energy: -150.192 where: short stacking energy: -87.079 Base-Backbone interact. energy: -1.005 local terms energy: -123.760971 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -1.520 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -214.449334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.449334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.449334 (E_RNA) where: Base-Base interactions energy: -105.069 where: short stacking energy: -55.656 Base-Backbone interact. energy: 1.116 local terms energy: -110.496420 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -224.538801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.538801 (E_RNA) where: Base-Base interactions energy: -115.413 where: short stacking energy: -66.288 Base-Backbone interact. energy: -0.687 local terms energy: -108.438690 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -10.553 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: 10 Temperature: 1.300000 Total energy: -152.703506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.703506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.703506 (E_RNA) where: Base-Base interactions energy: -59.141 where: short stacking energy: -58.407 Base-Backbone interact. energy: 4.758 local terms energy: -98.320172 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -172.180630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.180630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.180630 (E_RNA) where: Base-Base interactions energy: -78.285 where: short stacking energy: -45.465 Base-Backbone interact. energy: -0.381 local terms energy: -93.515336 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -494.932263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.932263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.932263 (E_RNA) where: Base-Base interactions energy: -324.236 where: short stacking energy: -136.609 Base-Backbone interact. energy: -1.312 local terms energy: -169.384640 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -470.992907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.992907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.992907 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -121.344 Base-Backbone interact. energy: -0.368 local terms energy: -162.796013 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -414.716021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.716021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.716021 (E_RNA) where: Base-Base interactions energy: -247.920 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.612 local terms energy: -166.183914 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -422.949496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.949496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.949496 (E_RNA) where: Base-Base interactions energy: -257.544 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.047 local terms energy: -165.358327 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -35.621 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -394.576015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.576015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.576015 (E_RNA) where: Base-Base interactions energy: -246.565 where: short stacking energy: -121.295 Base-Backbone interact. energy: -0.800 local terms energy: -147.211878 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -32.700 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: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -200.821798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.821798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.821798 (E_RNA) where: Base-Base interactions energy: -86.578 where: short stacking energy: -49.809 Base-Backbone interact. energy: -0.448 local terms energy: -113.795656 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: 1.857 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -253.026770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.026770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.026770 (E_RNA) where: Base-Base interactions energy: -153.686 where: short stacking energy: -84.638 Base-Backbone interact. energy: 2.795 local terms energy: -102.135418 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -280.701575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.701575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.701575 (E_RNA) where: Base-Base interactions energy: -155.248 where: short stacking energy: -81.497 Base-Backbone interact. energy: -0.394 local terms energy: -125.059609 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -19.020 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -171.531254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.531254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.531254 (E_RNA) where: Base-Base interactions energy: -75.125 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.405 local terms energy: -96.001112 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -5.030 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: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -138.792677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.792677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.792677 (E_RNA) where: Base-Base interactions energy: -47.061 where: short stacking energy: -36.994 Base-Backbone interact. energy: 0.269 local terms energy: -92.000822 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -0.541 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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -510.842784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.842784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.842784 (E_RNA) where: Base-Base interactions energy: -331.160 where: short stacking energy: -142.480 Base-Backbone interact. energy: -1.542 local terms energy: -178.140149 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -454.116888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.116888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.116888 (E_RNA) where: Base-Base interactions energy: -304.430 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.135 local terms energy: -149.551640 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -30.396 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: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -415.358126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.358126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.358126 (E_RNA) where: Base-Base interactions energy: -256.118 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.268 local terms energy: -158.972093 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -389.853199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.853199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.853199 (E_RNA) where: Base-Base interactions energy: -239.826 where: short stacking energy: -120.752 Base-Backbone interact. energy: 0.570 local terms energy: -150.597325 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -34.295 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -419.770795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.770795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.770795 (E_RNA) where: Base-Base interactions energy: -261.570 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.651 local terms energy: -157.549939 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -216.027679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.027679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.027679 (E_RNA) where: Base-Base interactions energy: -88.283 where: short stacking energy: -67.787 Base-Backbone interact. energy: 0.051 local terms energy: -127.795983 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -281.574393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.574393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.574393 (E_RNA) where: Base-Base interactions energy: -172.093 where: short stacking energy: -83.850 Base-Backbone interact. energy: -0.233 local terms energy: -109.248574 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -264.145405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.145405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.145405 (E_RNA) where: Base-Base interactions energy: -132.517 where: short stacking energy: -73.055 Base-Backbone interact. energy: 0.497 local terms energy: -132.125594 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.926 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: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -162.120982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.120982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.120982 (E_RNA) where: Base-Base interactions energy: -50.235 where: short stacking energy: -48.960 Base-Backbone interact. energy: 0.775 local terms energy: -112.661273 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -10.837 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: 12 Temperature: 1.350000 Total energy: -144.613913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.613913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.613913 (E_RNA) where: Base-Base interactions energy: -49.321 where: short stacking energy: -43.256 Base-Backbone interact. energy: -0.413 local terms energy: -94.879164 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -14.378 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: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -516.634700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.634700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634700 (E_RNA) where: Base-Base interactions energy: -345.210 where: short stacking energy: -156.020 Base-Backbone interact. energy: -1.287 local terms energy: -170.136855 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -44.375 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: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -431.597778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.597778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.597778 (E_RNA) where: Base-Base interactions energy: -261.890 where: short stacking energy: -129.607 Base-Backbone interact. energy: -1.897 local terms energy: -167.810548 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -437.081331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.081331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.081331 (E_RNA) where: Base-Base interactions energy: -290.874 where: short stacking energy: -116.906 Base-Backbone interact. energy: 1.217 local terms energy: -147.424474 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -30.185 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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -404.084377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.084377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.084377 (E_RNA) where: Base-Base interactions energy: -251.746 where: short stacking energy: -120.010 Base-Backbone interact. energy: 0.205 local terms energy: -152.542585 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -387.666933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.666933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.666933 (E_RNA) where: Base-Base interactions energy: -247.597 where: short stacking energy: -105.456 Base-Backbone interact. energy: 0.620 local terms energy: -140.690290 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -294.489086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.489086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.489086 (E_RNA) where: Base-Base interactions energy: -161.372 where: short stacking energy: -89.121 Base-Backbone interact. energy: -0.976 local terms energy: -132.140605 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -209.130571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.130571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.130571 (E_RNA) where: Base-Base interactions energy: -97.067 where: short stacking energy: -57.878 Base-Backbone interact. energy: -0.277 local terms energy: -111.786099 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.158 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: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -255.614337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.614337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.614337 (E_RNA) where: Base-Base interactions energy: -134.164 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.399 local terms energy: -121.051617 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -187.160198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.160198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.160198 (E_RNA) where: Base-Base interactions energy: -87.554 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.726 local terms energy: -98.880069 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -147.434217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.434217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.434217 (E_RNA) where: Base-Base interactions energy: -52.486 where: short stacking energy: -35.391 Base-Backbone interact. energy: 0.488 local terms energy: -95.436551 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -7.215 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -509.577858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.577858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.577858 (E_RNA) where: Base-Base interactions energy: -347.401 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.993 local terms energy: -161.184003 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -459.467903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.467903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.467903 (E_RNA) where: Base-Base interactions energy: -283.948 where: short stacking energy: -146.103 Base-Backbone interact. energy: -0.032 local terms energy: -175.487823 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -456.170676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.170676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.170676 (E_RNA) where: Base-Base interactions energy: -304.862 where: short stacking energy: -129.089 Base-Backbone interact. energy: -0.888 local terms energy: -150.420795 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -34.545 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -411.958939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.958939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.958939 (E_RNA) where: Base-Base interactions energy: -272.045 where: short stacking energy: -135.102 Base-Backbone interact. energy: -1.477 local terms energy: -138.436666 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -392.439317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.439317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.439317 (E_RNA) where: Base-Base interactions energy: -245.778 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.050 local terms energy: -146.610784 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -29.481 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: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -306.448000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.448000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.448000 (E_RNA) where: Base-Base interactions energy: -181.458 where: short stacking energy: -89.521 Base-Backbone interact. energy: 0.255 local terms energy: -125.244704 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -16.009 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: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -295.124196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.124196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.124196 (E_RNA) where: Base-Base interactions energy: -172.713 where: short stacking energy: -86.813 Base-Backbone interact. energy: -0.773 local terms energy: -121.637406 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -11.936 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: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -209.973581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.973581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.973581 (E_RNA) where: Base-Base interactions energy: -107.798 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.189 local terms energy: -101.987195 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -157.964816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.964816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.964816 (E_RNA) where: Base-Base interactions energy: -54.320 where: short stacking energy: -51.432 Base-Backbone interact. energy: 1.052 local terms energy: -104.696696 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -5.695 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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -158.232036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.232036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.232036 (E_RNA) where: Base-Base interactions energy: -55.276 where: short stacking energy: -48.795 Base-Backbone interact. energy: -0.530 local terms energy: -102.426016 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -10.794 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -504.749794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.749794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.749794 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -163.831 Base-Backbone interact. energy: 0.485 local terms energy: -164.759511 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -46.378 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -440.733342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.733342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.733342 (E_RNA) where: Base-Base interactions energy: -272.542 where: short stacking energy: -140.238 Base-Backbone interact. energy: -1.574 local terms energy: -166.617694 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -468.570472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.570472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.570472 (E_RNA) where: Base-Base interactions energy: -317.322 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.750 local terms energy: -150.498498 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -410.492373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.492373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.492373 (E_RNA) where: Base-Base interactions energy: -261.844 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.731 local terms energy: -147.917970 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -382.465502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.465502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.465502 (E_RNA) where: Base-Base interactions energy: -220.422 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.176 local terms energy: -161.866942 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -332.299775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.299775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.299775 (E_RNA) where: Base-Base interactions energy: -208.587 where: short stacking energy: -107.298 Base-Backbone interact. energy: 0.786 local terms energy: -124.498896 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -316.184540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.184540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.184540 (E_RNA) where: Base-Base interactions energy: -196.980 where: short stacking energy: -107.288 Base-Backbone interact. energy: 0.986 local terms energy: -120.190620 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -17.939 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -226.492103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.492103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.492103 (E_RNA) where: Base-Base interactions energy: -110.650 where: short stacking energy: -66.171 Base-Backbone interact. energy: -0.588 local terms energy: -115.254551 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -12.893 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -160.975851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.975851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.975851 (E_RNA) where: Base-Base interactions energy: -65.092 where: short stacking energy: -56.029 Base-Backbone interact. energy: 0.015 local terms energy: -95.899194 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -149.554804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.554804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.554804 (E_RNA) where: Base-Base interactions energy: -52.305 where: short stacking energy: -45.010 Base-Backbone interact. energy: 6.978 local terms energy: -104.227093 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -489.167174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.167174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.167174 (E_RNA) where: Base-Base interactions energy: -326.829 where: short stacking energy: -147.134 Base-Backbone interact. energy: 0.555 local terms energy: -162.893530 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -430.900301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.900301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.900301 (E_RNA) where: Base-Base interactions energy: -264.863 where: short stacking energy: -128.132 Base-Backbone interact. energy: -0.081 local terms energy: -165.956644 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -443.391262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.391262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.391262 (E_RNA) where: Base-Base interactions energy: -279.842 where: short stacking energy: -143.759 Base-Backbone interact. energy: 1.091 local terms energy: -164.641174 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -434.066918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.066918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.066918 (E_RNA) where: Base-Base interactions energy: -277.785 where: short stacking energy: -121.991 Base-Backbone interact. energy: -1.053 local terms energy: -155.229238 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -371.723234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.723234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.723234 (E_RNA) where: Base-Base interactions energy: -224.551 where: short stacking energy: -110.310 Base-Backbone interact. energy: -0.122 local terms energy: -147.049892 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -372.431412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.431412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.431412 (E_RNA) where: Base-Base interactions energy: -231.443 where: short stacking energy: -118.107 Base-Backbone interact. energy: 1.090 local terms energy: -142.077855 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -287.959910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.959910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.959910 (E_RNA) where: Base-Base interactions energy: -155.036 where: short stacking energy: -81.233 Base-Backbone interact. energy: -0.320 local terms energy: -132.604016 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -17.359 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: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -228.962133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.962133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.962133 (E_RNA) where: Base-Base interactions energy: -108.959 where: short stacking energy: -56.075 Base-Backbone interact. energy: -1.162 local terms energy: -118.841596 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -13.496 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -152.819064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.819064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.819064 (E_RNA) where: Base-Base interactions energy: -56.218 where: short stacking energy: -47.622 Base-Backbone interact. energy: -0.664 local terms energy: -95.936615 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: 9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -156.931033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.931033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.931033 (E_RNA) where: Base-Base interactions energy: -52.048 where: short stacking energy: -48.116 Base-Backbone interact. energy: 0.765 local terms energy: -105.647564 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.823 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -486.867133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.867133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.867133 (E_RNA) where: Base-Base interactions energy: -320.979 where: short stacking energy: -141.331 Base-Backbone interact. energy: -0.407 local terms energy: -165.480756 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -453.577197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.577197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.577197 (E_RNA) where: Base-Base interactions energy: -282.333 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.097 local terms energy: -171.146452 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -429.972867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.972867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.972867 (E_RNA) where: Base-Base interactions energy: -262.712 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.421 local terms energy: -166.840618 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -445.370896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.370896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.370896 (E_RNA) where: Base-Base interactions energy: -294.801 where: short stacking energy: -116.041 Base-Backbone interact. energy: -1.002 local terms energy: -149.568410 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -27.998 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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -373.387911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.387911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.387911 (E_RNA) where: Base-Base interactions energy: -236.382 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.347 local terms energy: -136.658955 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -19.613 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: 17 Temperature: 1.150000 Total energy: -367.826730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.826730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.826730 (E_RNA) where: Base-Base interactions energy: -231.106 where: short stacking energy: -105.190 Base-Backbone interact. energy: -1.301 local terms energy: -135.419715 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -27.493 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -294.531901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.531901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.531901 (E_RNA) where: Base-Base interactions energy: -176.091 where: short stacking energy: -94.925 Base-Backbone interact. energy: -1.304 local terms energy: -117.136490 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -264.252937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.252937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.252937 (E_RNA) where: Base-Base interactions energy: -145.033 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.706 local terms energy: -118.514014 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -16.098 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -162.396102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.396102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.396102 (E_RNA) where: Base-Base interactions energy: -61.376 where: short stacking energy: -46.321 Base-Backbone interact. energy: -1.515 local terms energy: -99.504364 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: 2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -144.927726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.927726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.927726 (E_RNA) where: Base-Base interactions energy: -48.428 where: short stacking energy: -37.004 Base-Backbone interact. energy: -0.767 local terms energy: -95.732402 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.892 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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -490.305004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.305004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.305004 (E_RNA) where: Base-Base interactions energy: -325.543 where: short stacking energy: -136.778 Base-Backbone interact. energy: -1.920 local terms energy: -162.842108 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -447.525158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.525158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.525158 (E_RNA) where: Base-Base interactions energy: -277.306 where: short stacking energy: -147.514 Base-Backbone interact. energy: -0.444 local terms energy: -169.775629 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -44.081 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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -464.830515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.830515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.830515 (E_RNA) where: Base-Base interactions energy: -306.368 where: short stacking energy: -119.918 Base-Backbone interact. energy: -1.185 local terms energy: -157.277515 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -411.475969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.475969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.475969 (E_RNA) where: Base-Base interactions energy: -251.018 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.275 local terms energy: -160.182682 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -364.967302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.967302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.967302 (E_RNA) where: Base-Base interactions energy: -220.102 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.287 local terms energy: -144.578303 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -30.198 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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -357.999837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.999837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.999837 (E_RNA) where: Base-Base interactions energy: -240.855 where: short stacking energy: -104.597 Base-Backbone interact. energy: -0.315 local terms energy: -116.830200 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -18.855 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -279.910774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.910774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.910774 (E_RNA) where: Base-Base interactions energy: -163.620 where: short stacking energy: -84.983 Base-Backbone interact. energy: 0.654 local terms energy: -116.943937 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -275.982125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.982125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.982125 (E_RNA) where: Base-Base interactions energy: -148.931 where: short stacking energy: -68.942 Base-Backbone interact. energy: -0.113 local terms energy: -126.937989 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -184.105980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.105980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.105980 (E_RNA) where: Base-Base interactions energy: -57.730 where: short stacking energy: -57.410 Base-Backbone interact. energy: -0.572 local terms energy: -125.803643 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -8.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -141.677448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.677448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.677448 (E_RNA) where: Base-Base interactions energy: -49.058 where: short stacking energy: -39.400 Base-Backbone interact. energy: 0.155 local terms energy: -92.775133 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: 9.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -496.451338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.451338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.451338 (E_RNA) where: Base-Base interactions energy: -317.579 where: short stacking energy: -128.457 Base-Backbone interact. energy: -0.497 local terms energy: -178.375770 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -42.907 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: 19 Temperature: 0.950000 Total energy: -489.334151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.334151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.334151 (E_RNA) where: Base-Base interactions energy: -330.047 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.171 local terms energy: -159.115998 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -40.698 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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -434.465571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.465571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.465571 (E_RNA) where: Base-Base interactions energy: -270.394 where: short stacking energy: -139.424 Base-Backbone interact. energy: -1.219 local terms energy: -162.852551 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -41.178 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: 19 Temperature: 1.050000 Total energy: -403.413409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.413409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.413409 (E_RNA) where: Base-Base interactions energy: -250.531 where: short stacking energy: -122.959 Base-Backbone interact. energy: -1.197 local terms energy: -151.686086 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -400.808993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.808993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.808993 (E_RNA) where: Base-Base interactions energy: -248.582 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.153 local terms energy: -152.073999 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -367.399880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.399880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.399880 (E_RNA) where: Base-Base interactions energy: -229.579 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.745 local terms energy: -137.075381 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -340.278595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.278595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.278595 (E_RNA) where: Base-Base interactions energy: -209.834 where: short stacking energy: -102.953 Base-Backbone interact. energy: -0.221 local terms energy: -130.223352 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -181.844352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.844352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.844352 (E_RNA) where: Base-Base interactions energy: -73.091 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.847 local terms energy: -107.906457 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -8.045 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -257.647295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.647295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.647295 (E_RNA) where: Base-Base interactions energy: -158.310 where: short stacking energy: -87.823 Base-Backbone interact. energy: 1.776 local terms energy: -101.113647 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -150.739909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.739909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.739909 (E_RNA) where: Base-Base interactions energy: -51.034 where: short stacking energy: -49.054 Base-Backbone interact. energy: -0.547 local terms energy: -99.159376 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -487.410461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.410461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.410461 (E_RNA) where: Base-Base interactions energy: -312.344 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.589 local terms energy: -174.477448 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -468.993639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.993639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.993639 (E_RNA) where: Base-Base interactions energy: -309.552 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.751 local terms energy: -158.690220 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -439.809825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.809825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.809825 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.511 local terms energy: -171.481032 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -44.458 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -401.510202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.510202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.510202 (E_RNA) where: Base-Base interactions energy: -247.179 where: short stacking energy: -128.596 Base-Backbone interact. energy: -0.180 local terms energy: -154.151680 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -31.720 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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -412.977068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.977068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.977068 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -130.928 Base-Backbone interact. energy: -0.277 local terms energy: -158.079214 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -365.878547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.878547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.878547 (E_RNA) where: Base-Base interactions energy: -223.636 where: short stacking energy: -121.292 Base-Backbone interact. energy: -0.947 local terms energy: -141.294948 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -359.709746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.709746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.709746 (E_RNA) where: Base-Base interactions energy: -230.504 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.489 local terms energy: -128.716485 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -195.850836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.850836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.850836 (E_RNA) where: Base-Base interactions energy: -71.332 where: short stacking energy: -64.721 Base-Backbone interact. energy: -0.495 local terms energy: -124.024194 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -12.804 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -255.134572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.134572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.134572 (E_RNA) where: Base-Base interactions energy: -139.311 where: short stacking energy: -78.340 Base-Backbone interact. energy: 1.007 local terms energy: -116.831290 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -176.710284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.710284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.710284 (E_RNA) where: Base-Base interactions energy: -82.287 where: short stacking energy: -60.051 Base-Backbone interact. energy: -0.684 local terms energy: -93.739462 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -8.449 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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -493.506766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.506766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.506766 (E_RNA) where: Base-Base interactions energy: -309.099 where: short stacking energy: -137.880 Base-Backbone interact. energy: -2.019 local terms energy: -182.388531 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -44.332 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -471.340249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.340249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.340249 (E_RNA) where: Base-Base interactions energy: -306.158 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.460 local terms energy: -164.722184 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -419.545710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.545710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.545710 (E_RNA) where: Base-Base interactions energy: -263.410 where: short stacking energy: -126.415 Base-Backbone interact. energy: 0.357 local terms energy: -156.492851 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -405.108117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.108117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.108117 (E_RNA) where: Base-Base interactions energy: -259.927 where: short stacking energy: -120.215 Base-Backbone interact. energy: -0.111 local terms energy: -145.069821 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -396.429733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.429733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.429733 (E_RNA) where: Base-Base interactions energy: -234.618 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.133 local terms energy: -161.679017 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -40.711 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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -342.009173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.009173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.009173 (E_RNA) where: Base-Base interactions energy: -208.016 where: short stacking energy: -93.965 Base-Backbone interact. energy: -2.346 local terms energy: -131.646930 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -296.211275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.211275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.211275 (E_RNA) where: Base-Base interactions energy: -169.401 where: short stacking energy: -84.763 Base-Backbone interact. energy: -0.357 local terms energy: -126.453693 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -266.082846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.082846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.082846 (E_RNA) where: Base-Base interactions energy: -151.303 where: short stacking energy: -73.385 Base-Backbone interact. energy: -0.599 local terms energy: -114.180437 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -171.561079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.561079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.561079 (E_RNA) where: Base-Base interactions energy: -67.611 where: short stacking energy: -67.492 Base-Backbone interact. energy: 0.294 local terms energy: -104.244446 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -8.508 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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -169.710249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.710249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.710249 (E_RNA) where: Base-Base interactions energy: -60.734 where: short stacking energy: -55.789 Base-Backbone interact. energy: 0.379 local terms energy: -109.355763 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.780 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: 22 Temperature: 0.900000 Total energy: -501.321709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.321709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.321709 (E_RNA) where: Base-Base interactions energy: -313.763 where: short stacking energy: -145.426 Base-Backbone interact. energy: -2.718 local terms energy: -184.840630 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -456.537771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.537771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.537771 (E_RNA) where: Base-Base interactions energy: -297.193 where: short stacking energy: -128.093 Base-Backbone interact. energy: -0.639 local terms energy: -158.706430 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -413.186315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.186315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.186315 (E_RNA) where: Base-Base interactions energy: -269.686 where: short stacking energy: -129.368 Base-Backbone interact. energy: -0.020 local terms energy: -143.480254 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -393.529261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.529261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.529261 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -127.328 Base-Backbone interact. energy: 4.465 local terms energy: -140.283145 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -367.359726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.359726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.359726 (E_RNA) where: Base-Base interactions energy: -219.460 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.231 local terms energy: -147.668465 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -385.348193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.348193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.348193 (E_RNA) where: Base-Base interactions energy: -241.211 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.305 local terms energy: -143.832352 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -331.878223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.878223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.878223 (E_RNA) where: Base-Base interactions energy: -208.630 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.114 local terms energy: -123.134401 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -24.868 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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -276.612513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.612513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.612513 (E_RNA) where: Base-Base interactions energy: -153.533 where: short stacking energy: -82.176 Base-Backbone interact. energy: -0.735 local terms energy: -122.344416 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -183.839295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.839295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.839295 (E_RNA) where: Base-Base interactions energy: -81.882 where: short stacking energy: -44.689 Base-Backbone interact. energy: 1.883 local terms energy: -103.841182 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: 2.534 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -143.294755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.294755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.294755 (E_RNA) where: Base-Base interactions energy: -46.010 where: short stacking energy: -24.289 Base-Backbone interact. energy: 0.158 local terms energy: -97.442262 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -488.093958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.093958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.093958 (E_RNA) where: Base-Base interactions energy: -316.037 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.743 local terms energy: -171.313746 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -506.283148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.283148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.283148 (E_RNA) where: Base-Base interactions energy: -343.293 where: short stacking energy: -130.195 Base-Backbone interact. energy: -1.444 local terms energy: -161.545410 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -424.083675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.083675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.083675 (E_RNA) where: Base-Base interactions energy: -273.753 where: short stacking energy: -129.125 Base-Backbone interact. energy: -0.745 local terms energy: -149.585301 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -35.867 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -436.442335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.442335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.442335 (E_RNA) where: Base-Base interactions energy: -276.208 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.550 local terms energy: -159.684650 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -43.238 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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -368.908949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.908949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.908949 (E_RNA) where: Base-Base interactions energy: -220.624 where: short stacking energy: -115.483 Base-Backbone interact. energy: -1.981 local terms energy: -146.304161 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -369.075184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.075184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.075184 (E_RNA) where: Base-Base interactions energy: -228.181 where: short stacking energy: -110.037 Base-Backbone interact. energy: -0.448 local terms energy: -140.447033 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -29.925 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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -299.020331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.020331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.020331 (E_RNA) where: Base-Base interactions energy: -169.812 where: short stacking energy: -92.898 Base-Backbone interact. energy: -1.446 local terms energy: -127.761935 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -294.486222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.486222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.486222 (E_RNA) where: Base-Base interactions energy: -170.611 where: short stacking energy: -92.872 Base-Backbone interact. energy: 0.690 local terms energy: -124.564722 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -25.349 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: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -173.310803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.310803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.310803 (E_RNA) where: Base-Base interactions energy: -90.773 where: short stacking energy: -40.742 Base-Backbone interact. energy: 1.470 local terms energy: -84.007562 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -8.415 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -192.047012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.047012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.047012 (E_RNA) where: Base-Base interactions energy: -98.989 where: short stacking energy: -59.571 Base-Backbone interact. energy: 3.026 local terms energy: -96.084546 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -524.439364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.439364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.439364 (E_RNA) where: Base-Base interactions energy: -352.701 where: short stacking energy: -152.153 Base-Backbone interact. energy: 0.897 local terms energy: -172.635119 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -487.945868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.945868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.945868 (E_RNA) where: Base-Base interactions energy: -320.814 where: short stacking energy: -137.247 Base-Backbone interact. energy: -1.566 local terms energy: -165.566116 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -437.616228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.616228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.616228 (E_RNA) where: Base-Base interactions energy: -280.712 where: short stacking energy: -137.319 Base-Backbone interact. energy: -1.096 local terms energy: -155.807891 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -407.558292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.558292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.558292 (E_RNA) where: Base-Base interactions energy: -252.835 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.663 local terms energy: -154.060821 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -34.987 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: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -365.224811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.224811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.224811 (E_RNA) where: Base-Base interactions energy: -216.134 where: short stacking energy: -100.487 Base-Backbone interact. energy: -0.509 local terms energy: -148.581628 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -372.935662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.935662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.935662 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -123.943 Base-Backbone interact. energy: 2.021 local terms energy: -144.280942 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -292.437127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.437127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.437127 (E_RNA) where: Base-Base interactions energy: -164.410 where: short stacking energy: -79.815 Base-Backbone interact. energy: -1.084 local terms energy: -126.943417 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -255.611487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.611487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.611487 (E_RNA) where: Base-Base interactions energy: -143.077 where: short stacking energy: -78.101 Base-Backbone interact. energy: -0.383 local terms energy: -112.151299 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -11.384 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -166.780664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.780664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.780664 (E_RNA) where: Base-Base interactions energy: -61.909 where: short stacking energy: -48.546 Base-Backbone interact. energy: -0.153 local terms energy: -104.719396 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -134.706671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.706671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.706671 (E_RNA) where: Base-Base interactions energy: -57.897 where: short stacking energy: -41.940 Base-Backbone interact. energy: -0.524 local terms energy: -76.285699 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: 8.561 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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -532.978250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.978250 (E_RNA) where: Base-Base interactions energy: -356.062 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.875 local terms energy: -176.040779 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -449.212408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.212408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.212408 (E_RNA) where: Base-Base interactions energy: -294.936 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.616 local terms energy: -153.660701 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -464.362248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.362248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.362248 (E_RNA) where: Base-Base interactions energy: -300.309 where: short stacking energy: -120.823 Base-Backbone interact. energy: -1.342 local terms energy: -162.711254 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -42.227 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -403.580588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.580588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.580588 (E_RNA) where: Base-Base interactions energy: -249.343 where: short stacking energy: -132.226 Base-Backbone interact. energy: -0.248 local terms energy: -153.989759 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -365.012878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.012878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.012878 (E_RNA) where: Base-Base interactions energy: -228.573 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.148 local terms energy: -136.291242 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -24.103 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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -345.483505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.483505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.483505 (E_RNA) where: Base-Base interactions energy: -204.658 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.113 local terms energy: -140.712692 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -22.542 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -278.022618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.022618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.022618 (E_RNA) where: Base-Base interactions energy: -159.465 where: short stacking energy: -87.666 Base-Backbone interact. energy: -0.673 local terms energy: -117.883956 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -21.533 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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -211.990847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.990847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.990847 (E_RNA) where: Base-Base interactions energy: -111.485 where: short stacking energy: -67.533 Base-Backbone interact. energy: 1.544 local terms energy: -102.050061 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -214.065304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.065304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.065304 (E_RNA) where: Base-Base interactions energy: -111.246 where: short stacking energy: -50.434 Base-Backbone interact. energy: 2.566 local terms energy: -105.385033 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -148.949270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.949270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.949270 (E_RNA) where: Base-Base interactions energy: -44.306 where: short stacking energy: -40.240 Base-Backbone interact. energy: -0.314 local terms energy: -104.329184 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -531.009647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.009647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.009647 (E_RNA) where: Base-Base interactions energy: -358.018 where: short stacking energy: -164.768 Base-Backbone interact. energy: -1.101 local terms energy: -171.890792 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -48.217 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -455.347713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.347713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.347713 (E_RNA) where: Base-Base interactions energy: -289.483 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.173 local terms energy: -165.691676 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -474.979867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.979867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.979867 (E_RNA) where: Base-Base interactions energy: -299.275 where: short stacking energy: -139.225 Base-Backbone interact. energy: -3.204 local terms energy: -172.500921 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -44.857 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: 26 Temperature: 1.050000 Total energy: -400.998846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.998846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.998846 (E_RNA) where: Base-Base interactions energy: -244.458 where: short stacking energy: -119.686 Base-Backbone interact. energy: -0.785 local terms energy: -155.756150 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -402.101548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.101548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.101548 (E_RNA) where: Base-Base interactions energy: -253.563 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.166 local terms energy: -148.372133 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -42.698 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: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -358.832490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.832490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.832490 (E_RNA) where: Base-Base interactions energy: -222.386 where: short stacking energy: -99.572 Base-Backbone interact. energy: -0.341 local terms energy: -136.105328 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -246.952857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.952857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.952857 (E_RNA) where: Base-Base interactions energy: -122.257 where: short stacking energy: -78.381 Base-Backbone interact. energy: 1.715 local terms energy: -126.410782 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -18.478 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -213.566106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.566106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.566106 (E_RNA) where: Base-Base interactions energy: -98.924 where: short stacking energy: -60.654 Base-Backbone interact. energy: 1.565 local terms energy: -116.207449 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -160.904858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.904858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.904858 (E_RNA) where: Base-Base interactions energy: -62.491 where: short stacking energy: -47.558 Base-Backbone interact. energy: -0.350 local terms energy: -98.064118 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -11.082 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: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -218.507927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.507927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.507927 (E_RNA) where: Base-Base interactions energy: -121.907 where: short stacking energy: -57.245 Base-Backbone interact. energy: 1.419 local terms energy: -98.020267 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -537.680050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.680050 (E_RNA) where: Base-Base interactions energy: -352.471 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.199 local terms energy: -185.010658 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.108 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -477.592559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.592559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.592559 (E_RNA) where: Base-Base interactions energy: -302.348 where: short stacking energy: -141.428 Base-Backbone interact. energy: -2.958 local terms energy: -172.286435 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -417.950577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.950577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.950577 (E_RNA) where: Base-Base interactions energy: -264.514 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.448 local terms energy: -152.987604 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -445.876867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.876867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.876867 (E_RNA) where: Base-Base interactions energy: -271.801 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.033 local terms energy: -174.042960 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -43.773 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: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -392.725879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.725879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.725879 (E_RNA) where: Base-Base interactions energy: -251.112 where: short stacking energy: -105.783 Base-Backbone interact. energy: -0.300 local terms energy: -141.314513 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -23.244 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: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -368.194510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.194510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.194510 (E_RNA) where: Base-Base interactions energy: -229.222 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.549 local terms energy: -138.424096 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -261.802092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.802092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.802092 (E_RNA) where: Base-Base interactions energy: -135.757 where: short stacking energy: -78.298 Base-Backbone interact. energy: 0.558 local terms energy: -126.602192 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -17.117 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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -216.265241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.265241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.265241 (E_RNA) where: Base-Base interactions energy: -109.760 where: short stacking energy: -59.979 Base-Backbone interact. energy: -0.973 local terms energy: -105.531794 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -177.158971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.158971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.158971 (E_RNA) where: Base-Base interactions energy: -75.859 where: short stacking energy: -54.898 Base-Backbone interact. energy: -1.804 local terms energy: -99.496405 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -223.363547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.363547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.363547 (E_RNA) where: Base-Base interactions energy: -130.648 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.754 local terms energy: -91.961921 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -7.620 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -523.356491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.356491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.356491 (E_RNA) where: Base-Base interactions energy: -352.564 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.169 local terms energy: -170.623352 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -488.556967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.556967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.556967 (E_RNA) where: Base-Base interactions energy: -326.995 where: short stacking energy: -158.155 Base-Backbone interact. energy: -2.119 local terms energy: -159.443676 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -447.124904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.124904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.124904 (E_RNA) where: Base-Base interactions energy: -276.776 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.141 local terms energy: -170.207952 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -418.137682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.137682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.137682 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -131.541 Base-Backbone interact. energy: -0.110 local terms energy: -160.210306 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -401.848220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.848220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.848220 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -129.106 Base-Backbone interact. energy: -0.343 local terms energy: -143.759775 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -28.429 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -364.117385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.117385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.117385 (E_RNA) where: Base-Base interactions energy: -223.221 where: short stacking energy: -100.151 Base-Backbone interact. energy: 4.355 local terms energy: -145.251140 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -276.189459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.189459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.189459 (E_RNA) where: Base-Base interactions energy: -150.160 where: short stacking energy: -84.050 Base-Backbone interact. energy: 0.957 local terms energy: -126.986314 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -16.785 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -216.540017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.540017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.540017 (E_RNA) where: Base-Base interactions energy: -105.006 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.326 local terms energy: -111.208253 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -158.334072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.334072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.334072 (E_RNA) where: Base-Base interactions energy: -65.231 where: short stacking energy: -44.265 Base-Backbone interact. energy: -0.195 local terms energy: -92.908039 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: 4.729 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: 28 Temperature: 1.350000 Total energy: -150.336007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.336007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.336007 (E_RNA) where: Base-Base interactions energy: -69.895 where: short stacking energy: -42.548 Base-Backbone interact. energy: -1.287 local terms energy: -79.154122 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -14.083 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: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -536.510646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.510646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.510646 (E_RNA) where: Base-Base interactions energy: -354.733 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.341 local terms energy: -181.436408 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -468.735212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.735212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.735212 (E_RNA) where: Base-Base interactions energy: -288.039 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.010 local terms energy: -180.686825 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -482.038030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.038030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038030 (E_RNA) where: Base-Base interactions energy: -311.319 where: short stacking energy: -137.273 Base-Backbone interact. energy: -1.786 local terms energy: -168.932294 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.071 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: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -440.704329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.704329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.704329 (E_RNA) where: Base-Base interactions energy: -278.043 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.079 local terms energy: -162.583167 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -34.569 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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -448.942815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.942815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.942815 (E_RNA) where: Base-Base interactions energy: -297.496 where: short stacking energy: -133.280 Base-Backbone interact. energy: -0.722 local terms energy: -150.724650 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -356.974386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.974386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.974386 (E_RNA) where: Base-Base interactions energy: -225.481 where: short stacking energy: -122.026 Base-Backbone interact. energy: 2.052 local terms energy: -133.546046 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -24.174 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: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -318.824191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.824191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.824191 (E_RNA) where: Base-Base interactions energy: -179.988 where: short stacking energy: -102.751 Base-Backbone interact. energy: -0.242 local terms energy: -138.594575 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -252.329458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.329458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.329458 (E_RNA) where: Base-Base interactions energy: -136.046 where: short stacking energy: -75.700 Base-Backbone interact. energy: 2.351 local terms energy: -118.633897 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.810 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -151.343232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.343232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.343232 (E_RNA) where: Base-Base interactions energy: -60.322 where: short stacking energy: -36.850 Base-Backbone interact. energy: -0.271 local terms energy: -90.750645 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -152.816472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.816472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.816472 (E_RNA) where: Base-Base interactions energy: -54.601 where: short stacking energy: -38.922 Base-Backbone interact. energy: 1.538 local terms energy: -99.753858 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: 14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -534.456993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.456993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.456993 (E_RNA) where: Base-Base interactions energy: -367.859 where: short stacking energy: -149.873 Base-Backbone interact. energy: -0.885 local terms energy: -165.713003 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -39.409 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -478.413831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.413831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.413831 (E_RNA) where: Base-Base interactions energy: -305.361 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.009 local terms energy: -173.043629 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -456.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.690365 (E_RNA) where: Base-Base interactions energy: -288.303 where: short stacking energy: -115.665 Base-Backbone interact. energy: -2.406 local terms energy: -165.981418 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -439.508982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.508982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.508982 (E_RNA) where: Base-Base interactions energy: -284.580 where: short stacking energy: -115.105 Base-Backbone interact. energy: -0.420 local terms energy: -154.508709 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -477.045179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.045179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.045179 (E_RNA) where: Base-Base interactions energy: -307.603 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.450 local terms energy: -168.992398 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -348.780915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.780915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.780915 (E_RNA) where: Base-Base interactions energy: -226.069 where: short stacking energy: -106.827 Base-Backbone interact. energy: -0.971 local terms energy: -121.740987 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -22.356 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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -299.712546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.712546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.712546 (E_RNA) where: Base-Base interactions energy: -164.663 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.598 local terms energy: -134.452510 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -25.049 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: 30 Temperature: 1.250000 Total energy: -226.606142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.606142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.606142 (E_RNA) where: Base-Base interactions energy: -117.468 where: short stacking energy: -72.720 Base-Backbone interact. energy: -0.647 local terms energy: -108.490986 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -176.026004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.026004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.026004 (E_RNA) where: Base-Base interactions energy: -84.812 where: short stacking energy: -66.994 Base-Backbone interact. energy: 0.380 local terms energy: -91.594578 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -153.207508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.207508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.207508 (E_RNA) where: Base-Base interactions energy: -53.319 where: short stacking energy: -41.794 Base-Backbone interact. energy: -0.551 local terms energy: -99.337494 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -542.285334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285334 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.254 local terms energy: -161.074632 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -471.827202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.827202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.827202 (E_RNA) where: Base-Base interactions energy: -303.584 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.868 local terms energy: -167.374855 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.953 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: 31 Temperature: 1.000000 Total energy: -479.548600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.548600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.548600 (E_RNA) where: Base-Base interactions energy: -320.385 where: short stacking energy: -152.067 Base-Backbone interact. energy: -2.450 local terms energy: -156.713480 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -443.061782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.061782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.061782 (E_RNA) where: Base-Base interactions energy: -284.337 where: short stacking energy: -127.676 Base-Backbone interact. energy: -0.372 local terms energy: -158.353100 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -32.426 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -436.429816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.429816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.429816 (E_RNA) where: Base-Base interactions energy: -284.827 where: short stacking energy: -118.184 Base-Backbone interact. energy: 0.613 local terms energy: -152.216699 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -337.636144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.636144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.636144 (E_RNA) where: Base-Base interactions energy: -193.202 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.294 local terms energy: -144.140511 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -295.876444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.876444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.876444 (E_RNA) where: Base-Base interactions energy: -172.180 where: short stacking energy: -101.378 Base-Backbone interact. energy: -0.000 local terms energy: -123.696644 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -283.720777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.720777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.720777 (E_RNA) where: Base-Base interactions energy: -156.963 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.252 local terms energy: -126.506325 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -183.814957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.814957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.814957 (E_RNA) where: Base-Base interactions energy: -75.440 where: short stacking energy: -59.071 Base-Backbone interact. energy: -0.001 local terms energy: -108.373211 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -19.791 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -155.016589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.016589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.016589 (E_RNA) where: Base-Base interactions energy: -36.657 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.141 local terms energy: -118.218749 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: 3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -543.626042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.626042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.626042 (E_RNA) where: Base-Base interactions energy: -364.299 where: short stacking energy: -146.550 Base-Backbone interact. energy: -1.039 local terms energy: -178.288216 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -451.802635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.802635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.802635 (E_RNA) where: Base-Base interactions energy: -275.480 where: short stacking energy: -148.119 Base-Backbone interact. energy: -1.029 local terms energy: -175.293082 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -475.164709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.164709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.164709 (E_RNA) where: Base-Base interactions energy: -307.101 where: short stacking energy: -131.504 Base-Backbone interact. energy: -0.785 local terms energy: -167.278841 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -35.529 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -454.315842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.315842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.315842 (E_RNA) where: Base-Base interactions energy: -309.790 where: short stacking energy: -143.411 Base-Backbone interact. energy: -1.075 local terms energy: -143.450472 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -40.274 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -442.489376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.489376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.489376 (E_RNA) where: Base-Base interactions energy: -293.084 where: short stacking energy: -130.050 Base-Backbone interact. energy: -0.561 local terms energy: -148.844365 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -360.255551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.255551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.255551 (E_RNA) where: Base-Base interactions energy: -207.398 where: short stacking energy: -105.624 Base-Backbone interact. energy: -2.025 local terms energy: -150.833243 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -293.629624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.629624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.629624 (E_RNA) where: Base-Base interactions energy: -164.579 where: short stacking energy: -92.993 Base-Backbone interact. energy: -0.002 local terms energy: -129.048630 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -294.706653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.706653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.706653 (E_RNA) where: Base-Base interactions energy: -168.958 where: short stacking energy: -77.096 Base-Backbone interact. energy: -0.472 local terms energy: -125.276332 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -13.138 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -179.140546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.140546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.140546 (E_RNA) where: Base-Base interactions energy: -70.848 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.237 local terms energy: -108.055437 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -16.132 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: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -158.065685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.065685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.065685 (E_RNA) where: Base-Base interactions energy: -47.205 where: short stacking energy: -37.726 Base-Backbone interact. energy: 0.501 local terms energy: -111.362197 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -540.262729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.262729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262729 (E_RNA) where: Base-Base interactions energy: -371.582 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.309 local terms energy: -168.371786 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -484.117236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.117236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.117236 (E_RNA) where: Base-Base interactions energy: -319.529 where: short stacking energy: -144.324 Base-Backbone interact. energy: -2.307 local terms energy: -162.280591 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -439.568781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.568781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.568781 (E_RNA) where: Base-Base interactions energy: -271.391 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.075 local terms energy: -168.102570 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -457.248236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.248236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.248236 (E_RNA) where: Base-Base interactions energy: -302.745 where: short stacking energy: -132.027 Base-Backbone interact. energy: -0.638 local terms energy: -153.866124 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -32.491 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: 33 Temperature: 1.100000 Total energy: -466.188805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.188805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.188805 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -129.003 Base-Backbone interact. energy: -1.071 local terms energy: -154.971442 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -372.167329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.167329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.167329 (E_RNA) where: Base-Base interactions energy: -230.851 where: short stacking energy: -105.281 Base-Backbone interact. energy: -0.946 local terms energy: -140.369887 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -26.786 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -291.737404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.737404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.737404 (E_RNA) where: Base-Base interactions energy: -172.183 where: short stacking energy: -95.093 Base-Backbone interact. energy: 0.809 local terms energy: -120.363566 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -293.331101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.331101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.331101 (E_RNA) where: Base-Base interactions energy: -180.644 where: short stacking energy: -77.564 Base-Backbone interact. energy: -0.306 local terms energy: -112.380758 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -173.589146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.589146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.589146 (E_RNA) where: Base-Base interactions energy: -70.400 where: short stacking energy: -51.549 Base-Backbone interact. energy: 0.261 local terms energy: -103.450078 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -15.829 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: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -156.904741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.904741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.904741 (E_RNA) where: Base-Base interactions energy: -57.646 where: short stacking energy: -50.455 Base-Backbone interact. energy: -0.745 local terms energy: -98.514215 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: 4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -534.250648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.250648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.250648 (E_RNA) where: Base-Base interactions energy: -366.070 where: short stacking energy: -152.203 Base-Backbone interact. energy: 0.252 local terms energy: -168.432828 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -486.403808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.403808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.403808 (E_RNA) where: Base-Base interactions energy: -321.568 where: short stacking energy: -131.623 Base-Backbone interact. energy: -2.075 local terms energy: -162.760503 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -473.056450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.056450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.056450 (E_RNA) where: Base-Base interactions energy: -308.457 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.319 local terms energy: -164.280148 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -428.777686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.777686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.777686 (E_RNA) where: Base-Base interactions energy: -268.928 where: short stacking energy: -136.453 Base-Backbone interact. energy: 1.518 local terms energy: -161.368017 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -445.099339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.099339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.099339 (E_RNA) where: Base-Base interactions energy: -300.265 where: short stacking energy: -137.581 Base-Backbone interact. energy: -0.167 local terms energy: -144.667630 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -382.124897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.124897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.124897 (E_RNA) where: Base-Base interactions energy: -238.015 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.041 local terms energy: -144.069255 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -292.698136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.698136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.698136 (E_RNA) where: Base-Base interactions energy: -181.679 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.383 local terms energy: -110.636327 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -14.246 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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -285.234430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.234430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.234430 (E_RNA) where: Base-Base interactions energy: -159.224 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.537 local terms energy: -125.473515 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -13.128 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -160.756913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.756913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.756913 (E_RNA) where: Base-Base interactions energy: -62.261 where: short stacking energy: -47.767 Base-Backbone interact. energy: -0.939 local terms energy: -97.556900 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: 1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -168.089566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.089566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.089566 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -62.707 Base-Backbone interact. energy: -1.057 local terms energy: -100.923475 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -536.332507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.332507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.332507 (E_RNA) where: Base-Base interactions energy: -358.569 where: short stacking energy: -149.939 Base-Backbone interact. energy: -1.649 local terms energy: -176.114581 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -487.670515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.670515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.670515 (E_RNA) where: Base-Base interactions energy: -316.368 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.786 local terms energy: -170.516362 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -41.796 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -464.664037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.664037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.664037 (E_RNA) where: Base-Base interactions energy: -309.799 where: short stacking energy: -129.029 Base-Backbone interact. energy: -1.783 local terms energy: -153.082053 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -470.799104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.799104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.799104 (E_RNA) where: Base-Base interactions energy: -300.399 where: short stacking energy: -141.283 Base-Backbone interact. energy: 1.366 local terms energy: -171.766752 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -40.896 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: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -426.186306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.186306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.186306 (E_RNA) where: Base-Base interactions energy: -259.349 where: short stacking energy: -136.787 Base-Backbone interact. energy: 0.710 local terms energy: -167.546973 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -304.899653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.899653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.899653 (E_RNA) where: Base-Base interactions energy: -170.172 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.586 local terms energy: -134.141307 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -31.025 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: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -350.935782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.935782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.935782 (E_RNA) where: Base-Base interactions energy: -224.699 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.314 local terms energy: -125.922959 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -286.892250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.892250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.892250 (E_RNA) where: Base-Base interactions energy: -172.215 where: short stacking energy: -90.092 Base-Backbone interact. energy: -1.103 local terms energy: -113.573882 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.987 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -166.185557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.185557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.185557 (E_RNA) where: Base-Base interactions energy: -64.149 where: short stacking energy: -58.931 Base-Backbone interact. energy: 1.734 local terms energy: -103.770318 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -4.486 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: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -153.970150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.970150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.970150 (E_RNA) where: Base-Base interactions energy: -69.767 where: short stacking energy: -42.788 Base-Backbone interact. energy: -0.947 local terms energy: -83.256483 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -12.877 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -542.163384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.163384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163384 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.461 local terms energy: -174.645733 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -496.587819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.587819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587819 (E_RNA) where: Base-Base interactions energy: -318.787 where: short stacking energy: -156.100 Base-Backbone interact. energy: -1.113 local terms energy: -176.687670 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -463.763141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.763141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.763141 (E_RNA) where: Base-Base interactions energy: -293.536 where: short stacking energy: -144.107 Base-Backbone interact. energy: -1.567 local terms energy: -168.660797 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -40.889 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -461.547429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.547429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.547429 (E_RNA) where: Base-Base interactions energy: -298.663 where: short stacking energy: -129.059 Base-Backbone interact. energy: -2.145 local terms energy: -160.739540 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -40.379 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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -410.271615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.271615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.271615 (E_RNA) where: Base-Base interactions energy: -258.209 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.170 local terms energy: -151.892088 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -306.940439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.940439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.940439 (E_RNA) where: Base-Base interactions energy: -185.027 where: short stacking energy: -95.428 Base-Backbone interact. energy: -0.531 local terms energy: -121.381963 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -308.781291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.781291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.781291 (E_RNA) where: Base-Base interactions energy: -174.549 where: short stacking energy: -91.569 Base-Backbone interact. energy: 3.556 local terms energy: -137.788925 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -314.151101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.151101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.151101 (E_RNA) where: Base-Base interactions energy: -195.911 where: short stacking energy: -84.328 Base-Backbone interact. energy: 0.266 local terms energy: -118.506224 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -15.401 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: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -168.845326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.845326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.845326 (E_RNA) where: Base-Base interactions energy: -63.590 where: short stacking energy: -57.362 Base-Backbone interact. energy: 1.582 local terms energy: -106.837600 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -11.281 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -150.930024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.930024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.930024 (E_RNA) where: Base-Base interactions energy: -56.795 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.930 local terms energy: -93.205494 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: 7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -540.519429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.519429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.519429 (E_RNA) where: Base-Base interactions energy: -358.449 where: short stacking energy: -144.123 Base-Backbone interact. energy: -1.461 local terms energy: -180.608667 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -510.111129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.111129 (E_RNA) where: Base-Base interactions energy: -341.969 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.220 local terms energy: -167.922051 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -466.817921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.817921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.817921 (E_RNA) where: Base-Base interactions energy: -308.905 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.960 local terms energy: -156.952958 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -462.313908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.313908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.313908 (E_RNA) where: Base-Base interactions energy: -319.072 where: short stacking energy: -125.539 Base-Backbone interact. energy: -1.284 local terms energy: -141.958301 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -31.747 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: 37 Temperature: 1.100000 Total energy: -374.315373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.315373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.315373 (E_RNA) where: Base-Base interactions energy: -224.631 where: short stacking energy: -122.994 Base-Backbone interact. energy: 2.301 local terms energy: -151.985949 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -338.304885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.304885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.304885 (E_RNA) where: Base-Base interactions energy: -192.082 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.576 local terms energy: -145.647255 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -28.445 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: 37 Temperature: 1.200000 Total energy: -313.518130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.518130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.518130 (E_RNA) where: Base-Base interactions energy: -181.959 where: short stacking energy: -85.369 Base-Backbone interact. energy: -0.530 local terms energy: -131.028214 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -22.185 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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -295.815847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.815847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.815847 (E_RNA) where: Base-Base interactions energy: -190.536 where: short stacking energy: -89.912 Base-Backbone interact. energy: -1.634 local terms energy: -103.646278 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -157.893528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.893528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.893528 (E_RNA) where: Base-Base interactions energy: -56.750 where: short stacking energy: -45.276 Base-Backbone interact. energy: -0.061 local terms energy: -101.082710 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -0.892 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: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -155.679312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.679312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.679312 (E_RNA) where: Base-Base interactions energy: -68.316 where: short stacking energy: -47.350 Base-Backbone interact. energy: 0.072 local terms energy: -87.435127 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -18.303 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -553.751208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.751208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.751208 (E_RNA) where: Base-Base interactions energy: -390.831 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.577 local terms energy: -162.343524 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -456.426593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.426593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.426593 (E_RNA) where: Base-Base interactions energy: -302.079 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.326 local terms energy: -154.022143 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -480.961504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.961504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.961504 (E_RNA) where: Base-Base interactions energy: -314.497 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.572 local terms energy: -165.892038 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -445.154400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.154400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.154400 (E_RNA) where: Base-Base interactions energy: -286.433 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.710 local terms energy: -158.011653 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -31.847 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -435.317834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.317834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.317834 (E_RNA) where: Base-Base interactions energy: -269.426 where: short stacking energy: -133.161 Base-Backbone interact. energy: -0.243 local terms energy: -165.649056 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -347.835848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.835848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.835848 (E_RNA) where: Base-Base interactions energy: -198.981 where: short stacking energy: -107.862 Base-Backbone interact. energy: -0.367 local terms energy: -148.487442 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -295.854441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.854441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.854441 (E_RNA) where: Base-Base interactions energy: -168.590 where: short stacking energy: -95.398 Base-Backbone interact. energy: -0.326 local terms energy: -126.938153 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -246.677474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.677474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.677474 (E_RNA) where: Base-Base interactions energy: -141.029 where: short stacking energy: -72.970 Base-Backbone interact. energy: -0.644 local terms energy: -105.004846 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -10.059 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -163.352518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.352518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.352518 (E_RNA) where: Base-Base interactions energy: -57.554 where: short stacking energy: -42.233 Base-Backbone interact. energy: -1.896 local terms energy: -103.903369 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -147.198935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.198935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.198935 (E_RNA) where: Base-Base interactions energy: -39.052 where: short stacking energy: -37.904 Base-Backbone interact. energy: 0.028 local terms energy: -108.175218 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -12.143 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: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -533.431681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.431681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.431681 (E_RNA) where: Base-Base interactions energy: -362.744 where: short stacking energy: -160.458 Base-Backbone interact. energy: 1.558 local terms energy: -172.245126 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -490.006694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.006694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.006694 (E_RNA) where: Base-Base interactions energy: -318.758 where: short stacking energy: -138.261 Base-Backbone interact. energy: -2.176 local terms energy: -169.072535 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -42.167 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -452.279106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.279106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.279106 (E_RNA) where: Base-Base interactions energy: -296.958 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.217 local terms energy: -155.104453 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -448.964178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.964178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.964178 (E_RNA) where: Base-Base interactions energy: -300.288 where: short stacking energy: -127.361 Base-Backbone interact. energy: -0.055 local terms energy: -148.621786 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -29.854 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: 39 Temperature: 1.100000 Total energy: -421.147299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.147299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.147299 (E_RNA) where: Base-Base interactions energy: -273.986 where: short stacking energy: -129.723 Base-Backbone interact. energy: 1.135 local terms energy: -148.296317 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -39.955 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -345.161539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.161539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161539 (E_RNA) where: Base-Base interactions energy: -204.975 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.627 local terms energy: -139.560040 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -330.353976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.353976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.353976 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -84.695 Base-Backbone interact. energy: -0.369 local terms energy: -133.735097 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.707 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: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -171.629306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.629306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.629306 (E_RNA) where: Base-Base interactions energy: -64.448 where: short stacking energy: -52.766 Base-Backbone interact. energy: -0.255 local terms energy: -106.927087 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -7.467 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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -261.888863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.888863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.888863 (E_RNA) where: Base-Base interactions energy: -145.376 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.750 local terms energy: -115.762277 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -143.112802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.112802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.112802 (E_RNA) where: Base-Base interactions energy: -45.587 where: short stacking energy: -36.526 Base-Backbone interact. energy: 0.018 local terms energy: -97.544176 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -523.407163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.407163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.407163 (E_RNA) where: Base-Base interactions energy: -350.898 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.620 local terms energy: -171.889139 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -44.840 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -487.424832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.424832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.424832 (E_RNA) where: Base-Base interactions energy: -310.511 where: short stacking energy: -137.860 Base-Backbone interact. energy: -1.911 local terms energy: -175.002755 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -448.281881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.281881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.281881 (E_RNA) where: Base-Base interactions energy: -302.269 where: short stacking energy: -118.702 Base-Backbone interact. energy: -0.101 local terms energy: -145.911090 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -452.423117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.423117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.423117 (E_RNA) where: Base-Base interactions energy: -301.427 where: short stacking energy: -136.847 Base-Backbone interact. energy: 0.154 local terms energy: -151.150165 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -444.815249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.815249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.815249 (E_RNA) where: Base-Base interactions energy: -284.760 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.248 local terms energy: -159.807077 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -354.471574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.471574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.471574 (E_RNA) where: Base-Base interactions energy: -214.677 where: short stacking energy: -108.193 Base-Backbone interact. energy: 1.269 local terms energy: -141.063828 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -327.557394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.557394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.557394 (E_RNA) where: Base-Base interactions energy: -186.025 where: short stacking energy: -91.411 Base-Backbone interact. energy: -0.597 local terms energy: -140.935453 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -165.883854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.883854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.883854 (E_RNA) where: Base-Base interactions energy: -75.423 where: short stacking energy: -56.584 Base-Backbone interact. energy: -0.687 local terms energy: -89.773093 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -10.739 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -240.781952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.781952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.781952 (E_RNA) where: Base-Base interactions energy: -126.799 where: short stacking energy: -70.848 Base-Backbone interact. energy: -0.986 local terms energy: -112.997107 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.505 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: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -164.285423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.285423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.285423 (E_RNA) where: Base-Base interactions energy: -66.639 where: short stacking energy: -53.516 Base-Backbone interact. energy: -0.393 local terms energy: -97.252880 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -545.949727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.949727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.949727 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.931 local terms energy: -171.626543 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -489.367278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.367278 (E_RNA) where: Base-Base interactions energy: -322.001 where: short stacking energy: -143.998 Base-Backbone interact. energy: -2.100 local terms energy: -165.266409 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -39.479 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: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -431.268101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.268101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.268101 (E_RNA) where: Base-Base interactions energy: -285.167 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.367 local terms energy: -145.734111 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -25.416 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: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -438.406743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.406743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.406743 (E_RNA) where: Base-Base interactions energy: -287.394 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.869 local terms energy: -150.144294 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -24.689 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: 41 Temperature: 1.100000 Total energy: -432.664474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.664474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.664474 (E_RNA) where: Base-Base interactions energy: -274.393 where: short stacking energy: -123.543 Base-Backbone interact. energy: -0.452 local terms energy: -157.819781 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -40.521 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -340.880977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.880977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.880977 (E_RNA) where: Base-Base interactions energy: -214.226 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.879 local terms energy: -125.775539 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -303.295470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.295470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.295470 (E_RNA) where: Base-Base interactions energy: -177.654 where: short stacking energy: -95.874 Base-Backbone interact. energy: -1.249 local terms energy: -124.393283 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -13.388 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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -234.087713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.087713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.087713 (E_RNA) where: Base-Base interactions energy: -117.442 where: short stacking energy: -50.777 Base-Backbone interact. energy: -0.324 local terms energy: -116.321680 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -8.882 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: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -174.211430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.211430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.211430 (E_RNA) where: Base-Base interactions energy: -59.933 where: short stacking energy: -56.621 Base-Backbone interact. energy: -0.271 local terms energy: -114.006496 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -6.735 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: 41 Temperature: 1.350000 Total energy: -185.636857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.636857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.636857 (E_RNA) where: Base-Base interactions energy: -84.243 where: short stacking energy: -44.523 Base-Backbone interact. energy: -0.499 local terms energy: -100.894915 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -13.151 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -550.905101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.905101 (E_RNA) where: Base-Base interactions energy: -370.132 where: short stacking energy: -162.360 Base-Backbone interact. energy: 0.737 local terms energy: -181.509886 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -476.849770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.849770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.849770 (E_RNA) where: Base-Base interactions energy: -301.316 where: short stacking energy: -144.829 Base-Backbone interact. energy: -1.566 local terms energy: -173.966808 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -38.888 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: 42 Temperature: 1.000000 Total energy: -465.085162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.085162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.085162 (E_RNA) where: Base-Base interactions energy: -288.054 where: short stacking energy: -120.907 Base-Backbone interact. energy: -1.528 local terms energy: -175.502841 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -34.484 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -408.640769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.640769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.640769 (E_RNA) where: Base-Base interactions energy: -275.427 where: short stacking energy: -113.829 Base-Backbone interact. energy: -1.395 local terms energy: -131.818868 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -461.533352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.533352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.533352 (E_RNA) where: Base-Base interactions energy: -317.758 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.239 local terms energy: -143.535773 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -345.715101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.715101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.715101 (E_RNA) where: Base-Base interactions energy: -212.529 where: short stacking energy: -101.664 Base-Backbone interact. energy: 1.262 local terms energy: -134.447387 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -24.499 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: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -306.726347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.726347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.726347 (E_RNA) where: Base-Base interactions energy: -175.199 where: short stacking energy: -90.468 Base-Backbone interact. energy: -0.190 local terms energy: -131.337850 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -18.009 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: 42 Temperature: 1.250000 Total energy: -245.009643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.009643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.009643 (E_RNA) where: Base-Base interactions energy: -132.779 where: short stacking energy: -70.672 Base-Backbone interact. energy: 0.458 local terms energy: -112.688235 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -16.320 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: 42 Temperature: 1.300000 Total energy: -161.949321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.949321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.949321 (E_RNA) where: Base-Base interactions energy: -46.247 where: short stacking energy: -38.489 Base-Backbone interact. energy: -0.199 local terms energy: -115.502649 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -152.378586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.378586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.378586 (E_RNA) where: Base-Base interactions energy: -55.233 where: short stacking energy: -35.963 Base-Backbone interact. energy: -1.254 local terms energy: -95.891487 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: 5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -552.428357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.428357 (E_RNA) where: Base-Base interactions energy: -371.935 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.696 local terms energy: -179.797085 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -48.107 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: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -490.200131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.200131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.200131 (E_RNA) where: Base-Base interactions energy: -320.390 where: short stacking energy: -152.080 Base-Backbone interact. energy: -1.316 local terms energy: -168.494160 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -478.703064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.703064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.703064 (E_RNA) where: Base-Base interactions energy: -314.898 where: short stacking energy: -136.915 Base-Backbone interact. energy: -1.378 local terms energy: -162.427027 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -481.910435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.910435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.910435 (E_RNA) where: Base-Base interactions energy: -309.231 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.114 local terms energy: -172.566100 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -42.877 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -420.181133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.181133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.181133 (E_RNA) where: Base-Base interactions energy: -266.301 where: short stacking energy: -123.098 Base-Backbone interact. energy: 0.260 local terms energy: -154.140965 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -35.747 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: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -365.888597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.888597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.888597 (E_RNA) where: Base-Base interactions energy: -219.911 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.905 local terms energy: -145.073024 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -347.638351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.638351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.638351 (E_RNA) where: Base-Base interactions energy: -208.988 where: short stacking energy: -101.600 Base-Backbone interact. energy: -0.861 local terms energy: -137.788786 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -178.113900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.113900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.113900 (E_RNA) where: Base-Base interactions energy: -66.055 where: short stacking energy: -53.366 Base-Backbone interact. energy: 2.439 local terms energy: -114.497925 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -6.618 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: 43 Temperature: 1.300000 Total energy: -227.101403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.101403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.101403 (E_RNA) where: Base-Base interactions energy: -117.586 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.251 local terms energy: -109.264544 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -148.892523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.892523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.892523 (E_RNA) where: Base-Base interactions energy: -54.547 where: short stacking energy: -46.971 Base-Backbone interact. energy: -0.272 local terms energy: -94.073955 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -561.881947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.881947 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.572 local terms energy: -180.802256 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.044 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -478.842090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.842090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.842090 (E_RNA) where: Base-Base interactions energy: -321.152 where: short stacking energy: -139.978 Base-Backbone interact. energy: 1.680 local terms energy: -159.369916 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -35.978 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -501.092471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.092471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.092471 (E_RNA) where: Base-Base interactions energy: -324.738 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.017 local terms energy: -176.337371 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -464.117592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.117592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.117592 (E_RNA) where: Base-Base interactions energy: -307.379 where: short stacking energy: -120.599 Base-Backbone interact. energy: -2.057 local terms energy: -154.681213 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -432.603492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.603492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.603492 (E_RNA) where: Base-Base interactions energy: -275.846 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.686 local terms energy: -156.072195 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -356.761149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.761149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.761149 (E_RNA) where: Base-Base interactions energy: -217.106 where: short stacking energy: -106.228 Base-Backbone interact. energy: -1.836 local terms energy: -137.819591 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -17.775 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: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -339.869099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.869099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.869099 (E_RNA) where: Base-Base interactions energy: -206.216 where: short stacking energy: -104.490 Base-Backbone interact. energy: -0.315 local terms energy: -133.338629 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -169.201678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.201678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.201678 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -64.393 Base-Backbone interact. energy: -0.155 local terms energy: -101.922398 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -229.024810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.024810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.024810 (E_RNA) where: Base-Base interactions energy: -115.565 where: short stacking energy: -69.979 Base-Backbone interact. energy: 1.273 local terms energy: -114.732842 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -13.070 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: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -173.582458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.582458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.582458 (E_RNA) where: Base-Base interactions energy: -81.825 where: short stacking energy: -48.015 Base-Backbone interact. energy: -1.699 local terms energy: -90.058979 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: 1.669 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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -560.021580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021580 (E_RNA) where: Base-Base interactions energy: -377.273 where: short stacking energy: -162.887 Base-Backbone interact. energy: -1.351 local terms energy: -181.397266 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -529.321193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.321193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.321193 (E_RNA) where: Base-Base interactions energy: -343.877 where: short stacking energy: -183.343 Base-Backbone interact. energy: -0.045 local terms energy: -185.399935 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -59.794 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -462.526172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.526172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.526172 (E_RNA) where: Base-Base interactions energy: -306.381 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.365 local terms energy: -155.780664 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -34.279 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -463.909418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.909418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.909418 (E_RNA) where: Base-Base interactions energy: -300.062 where: short stacking energy: -128.810 Base-Backbone interact. energy: -1.174 local terms energy: -162.672622 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -376.399059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.399059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.399059 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.410 local terms energy: -131.611368 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -356.293528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.293528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.293528 (E_RNA) where: Base-Base interactions energy: -218.043 where: short stacking energy: -102.129 Base-Backbone interact. energy: 5.502 local terms energy: -143.752452 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -331.919919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.919919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.919919 (E_RNA) where: Base-Base interactions energy: -186.721 where: short stacking energy: -96.455 Base-Backbone interact. energy: 0.308 local terms energy: -145.507359 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -217.386529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.386529 (E_RNA) where: Base-Base interactions energy: -117.691 where: short stacking energy: -62.354 Base-Backbone interact. energy: 0.641 local terms energy: -100.336438 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -171.084430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.084430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.084430 (E_RNA) where: Base-Base interactions energy: -66.500 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.814 local terms energy: -103.771120 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -11.217 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: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -167.225246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.225246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.225246 (E_RNA) where: Base-Base interactions energy: -72.292 where: short stacking energy: -41.445 Base-Backbone interact. energy: -0.904 local terms energy: -94.029206 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: 5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -551.118720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.118720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.118720 (E_RNA) where: Base-Base interactions energy: -370.109 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.724 local terms energy: -180.285714 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.822 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: 46 Temperature: 0.950000 Total energy: -516.390771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.390771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.390771 (E_RNA) where: Base-Base interactions energy: -333.244 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.007 local terms energy: -183.139189 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -53.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -463.666091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.666091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.666091 (E_RNA) where: Base-Base interactions energy: -308.868 where: short stacking energy: -125.931 Base-Backbone interact. energy: -1.129 local terms energy: -153.669747 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -444.270298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.270298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.270298 (E_RNA) where: Base-Base interactions energy: -293.519 where: short stacking energy: -128.704 Base-Backbone interact. energy: -0.347 local terms energy: -150.403907 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -389.009313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.009313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.009313 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -122.981 Base-Backbone interact. energy: -1.863 local terms energy: -126.325337 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -22.383 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: 46 Temperature: 1.150000 Total energy: -366.885764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.885764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.885764 (E_RNA) where: Base-Base interactions energy: -241.608 where: short stacking energy: -117.250 Base-Backbone interact. energy: -3.081 local terms energy: -122.197389 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -324.649266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.649266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.649266 (E_RNA) where: Base-Base interactions energy: -193.898 where: short stacking energy: -93.437 Base-Backbone interact. energy: -1.277 local terms energy: -129.474474 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.766 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -281.385843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.385843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.385843 (E_RNA) where: Base-Base interactions energy: -166.167 where: short stacking energy: -72.335 Base-Backbone interact. energy: -0.742 local terms energy: -114.476593 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -9.136 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -168.423922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.423922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.423922 (E_RNA) where: Base-Base interactions energy: -56.792 where: short stacking energy: -56.792 Base-Backbone interact. energy: -0.249 local terms energy: -111.382812 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -148.574843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.574843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.574843 (E_RNA) where: Base-Base interactions energy: -67.320 where: short stacking energy: -49.656 Base-Backbone interact. energy: 1.509 local terms energy: -82.764039 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -544.653335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.653335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.653335 (E_RNA) where: Base-Base interactions energy: -364.890 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.465 local terms energy: -179.298306 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -519.974937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.974937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.974937 (E_RNA) where: Base-Base interactions energy: -334.903 where: short stacking energy: -177.658 Base-Backbone interact. energy: -0.014 local terms energy: -185.057523 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -53.642 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -479.790265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.790265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.790265 (E_RNA) where: Base-Base interactions energy: -322.824 where: short stacking energy: -126.158 Base-Backbone interact. energy: -1.192 local terms energy: -155.774883 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -458.813660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.813660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.813660 (E_RNA) where: Base-Base interactions energy: -291.346 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.771 local terms energy: -166.696927 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -37.009 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -408.481563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.481563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.481563 (E_RNA) where: Base-Base interactions energy: -253.406 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.633 local terms energy: -154.442126 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -315.369937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.369937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.369937 (E_RNA) where: Base-Base interactions energy: -186.524 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.066 local terms energy: -128.779989 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -28.223 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: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -323.775430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.775430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.775430 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -82.633 Base-Backbone interact. energy: -1.691 local terms energy: -137.758842 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -278.815825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.815825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.815825 (E_RNA) where: Base-Base interactions energy: -157.906 where: short stacking energy: -61.576 Base-Backbone interact. energy: -1.274 local terms energy: -119.635697 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -15.763 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: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -190.844864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.844864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.844864 (E_RNA) where: Base-Base interactions energy: -88.243 where: short stacking energy: -52.631 Base-Backbone interact. energy: -0.100 local terms energy: -102.501552 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.077 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: 47 Temperature: 1.350000 Total energy: -141.718109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.718109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.718109 (E_RNA) where: Base-Base interactions energy: -54.480 where: short stacking energy: -41.232 Base-Backbone interact. energy: 0.240 local terms energy: -87.478075 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: 7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -561.290455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.290455 (E_RNA) where: Base-Base interactions energy: -376.539 where: short stacking energy: -168.005 Base-Backbone interact. energy: -1.013 local terms energy: -183.737856 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -517.423521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.423521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.423521 (E_RNA) where: Base-Base interactions energy: -342.324 where: short stacking energy: -173.855 Base-Backbone interact. energy: -0.060 local terms energy: -175.038902 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -480.124816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.124816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.124816 (E_RNA) where: Base-Base interactions energy: -305.745 where: short stacking energy: -126.795 Base-Backbone interact. energy: -1.349 local terms energy: -173.030759 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -456.462482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.462482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.462482 (E_RNA) where: Base-Base interactions energy: -295.752 where: short stacking energy: -131.543 Base-Backbone interact. energy: -1.238 local terms energy: -159.472090 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -32.703 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -417.545266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.545266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.545266 (E_RNA) where: Base-Base interactions energy: -279.109 where: short stacking energy: -116.183 Base-Backbone interact. energy: -0.442 local terms energy: -137.994126 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -32.773 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -311.182452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.182452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.182452 (E_RNA) where: Base-Base interactions energy: -170.721 where: short stacking energy: -89.966 Base-Backbone interact. energy: -0.159 local terms energy: -140.303358 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -318.252879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.252879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.252879 (E_RNA) where: Base-Base interactions energy: -188.303 where: short stacking energy: -82.764 Base-Backbone interact. energy: 0.009 local terms energy: -129.959514 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -12.516 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -260.764849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.764849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.764849 (E_RNA) where: Base-Base interactions energy: -141.136 where: short stacking energy: -75.482 Base-Backbone interact. energy: -1.494 local terms energy: -118.135363 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -21.111 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -153.251019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.251019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.251019 (E_RNA) where: Base-Base interactions energy: -55.001 where: short stacking energy: -55.001 Base-Backbone interact. energy: -0.508 local terms energy: -97.741988 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -162.371183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.371183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.371183 (E_RNA) where: Base-Base interactions energy: -72.348 where: short stacking energy: -55.249 Base-Backbone interact. energy: 3.059 local terms energy: -93.082572 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -554.439083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.439083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439083 (E_RNA) where: Base-Base interactions energy: -386.936 where: short stacking energy: -157.091 Base-Backbone interact. energy: 0.149 local terms energy: -167.652273 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -515.020830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.020830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.020830 (E_RNA) where: Base-Base interactions energy: -335.088 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.329 local terms energy: -179.604495 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -52.663 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -436.530309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.530309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.530309 (E_RNA) where: Base-Base interactions energy: -270.724 where: short stacking energy: -128.657 Base-Backbone interact. energy: 0.092 local terms energy: -165.898512 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -408.814823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.814823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.814823 (E_RNA) where: Base-Base interactions energy: -262.863 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.418 local terms energy: -145.533831 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -456.993885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.993885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.993885 (E_RNA) where: Base-Base interactions energy: -304.301 where: short stacking energy: -139.101 Base-Backbone interact. energy: -2.150 local terms energy: -150.543258 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -348.913568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.913568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.913568 (E_RNA) where: Base-Base interactions energy: -213.504 where: short stacking energy: -103.791 Base-Backbone interact. energy: -0.275 local terms energy: -135.134908 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -291.930883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.930883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.930883 (E_RNA) where: Base-Base interactions energy: -169.638 where: short stacking energy: -103.739 Base-Backbone interact. energy: -0.344 local terms energy: -121.948978 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -211.560997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.560997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.560997 (E_RNA) where: Base-Base interactions energy: -105.097 where: short stacking energy: -61.444 Base-Backbone interact. energy: -1.515 local terms energy: -104.949303 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -161.158726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.158726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.158726 (E_RNA) where: Base-Base interactions energy: -57.766 where: short stacking energy: -56.592 Base-Backbone interact. energy: -0.318 local terms energy: -103.074652 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: 1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -163.179310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.179310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.179310 (E_RNA) where: Base-Base interactions energy: -55.047 where: short stacking energy: -50.969 Base-Backbone interact. energy: -0.229 local terms energy: -107.903392 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -553.597238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.597238 (E_RNA) where: Base-Base interactions energy: -370.000 where: short stacking energy: -165.968 Base-Backbone interact. energy: -1.548 local terms energy: -182.049792 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -50.183 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: 50 Temperature: 0.950000 Total energy: -515.971790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.971790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.971790 (E_RNA) where: Base-Base interactions energy: -335.575 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.751 local terms energy: -179.644953 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -429.016007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.016007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.016007 (E_RNA) where: Base-Base interactions energy: -273.050 where: short stacking energy: -131.359 Base-Backbone interact. energy: -1.161 local terms energy: -154.804917 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -428.636898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.636898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.636898 (E_RNA) where: Base-Base interactions energy: -267.360 where: short stacking energy: -135.454 Base-Backbone interact. energy: -1.184 local terms energy: -160.093442 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -454.689547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.689547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.689547 (E_RNA) where: Base-Base interactions energy: -298.410 where: short stacking energy: -136.437 Base-Backbone interact. energy: -1.202 local terms energy: -155.077715 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -352.224192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.224192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.224192 (E_RNA) where: Base-Base interactions energy: -227.188 where: short stacking energy: -102.826 Base-Backbone interact. energy: 0.879 local terms energy: -125.915311 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -296.746166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.746166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.746166 (E_RNA) where: Base-Base interactions energy: -169.515 where: short stacking energy: -89.221 Base-Backbone interact. energy: -1.327 local terms energy: -125.904590 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -18.378 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -186.000879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.000879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.000879 (E_RNA) where: Base-Base interactions energy: -100.555 where: short stacking energy: -62.732 Base-Backbone interact. energy: 0.448 local terms energy: -85.893643 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -171.072236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.072236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.072236 (E_RNA) where: Base-Base interactions energy: -61.112 where: short stacking energy: -61.112 Base-Backbone interact. energy: -0.289 local terms energy: -109.671351 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -144.528249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.528249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.528249 (E_RNA) where: Base-Base interactions energy: -32.728 where: short stacking energy: -33.276 Base-Backbone interact. energy: -1.283 local terms energy: -110.517672 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -550.213100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213100 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.907 local terms energy: -171.909442 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -497.995874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.995874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.995874 (E_RNA) where: Base-Base interactions energy: -320.312 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.684 local terms energy: -176.999776 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -429.255090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.255090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.255090 (E_RNA) where: Base-Base interactions energy: -267.422 where: short stacking energy: -126.266 Base-Backbone interact. energy: -0.411 local terms energy: -161.422418 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -467.897164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.897164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.897164 (E_RNA) where: Base-Base interactions energy: -308.628 where: short stacking energy: -143.758 Base-Backbone interact. energy: -1.539 local terms energy: -157.730224 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -41.634 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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -379.132554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.132554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.132554 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -117.226 Base-Backbone interact. energy: -0.116 local terms energy: -147.318847 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -354.288567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.288567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.288567 (E_RNA) where: Base-Base interactions energy: -227.960 where: short stacking energy: -107.126 Base-Backbone interact. energy: -0.249 local terms energy: -126.078677 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -310.669788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.669788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.669788 (E_RNA) where: Base-Base interactions energy: -182.159 where: short stacking energy: -88.986 Base-Backbone interact. energy: -1.080 local terms energy: -127.430822 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -24.116 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -252.502678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.502678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.502678 (E_RNA) where: Base-Base interactions energy: -128.292 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.111 local terms energy: -124.099795 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -13.141 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -156.781931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.781931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.781931 (E_RNA) where: Base-Base interactions energy: -51.431 where: short stacking energy: -50.774 Base-Backbone interact. energy: -0.768 local terms energy: -104.583228 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -5.007 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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -175.491553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.491553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.491553 (E_RNA) where: Base-Base interactions energy: -85.038 where: short stacking energy: -48.234 Base-Backbone interact. energy: 0.378 local terms energy: -90.830962 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -517.734840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.734840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.734840 (E_RNA) where: Base-Base interactions energy: -337.312 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.060 local terms energy: -180.363005 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -559.559899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.559899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.559899 (E_RNA) where: Base-Base interactions energy: -382.871 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.457 local terms energy: -176.231497 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -450.799465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.799465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.799465 (E_RNA) where: Base-Base interactions energy: -297.600 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.089 local terms energy: -153.110807 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -35.345 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -420.566793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.566793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.566793 (E_RNA) where: Base-Base interactions energy: -257.221 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.709 local terms energy: -162.636293 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -373.716093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.716093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716093 (E_RNA) where: Base-Base interactions energy: -235.098 where: short stacking energy: -103.494 Base-Backbone interact. energy: -1.235 local terms energy: -137.383096 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -351.463853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.463853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.463853 (E_RNA) where: Base-Base interactions energy: -218.375 where: short stacking energy: -100.188 Base-Backbone interact. energy: -2.140 local terms energy: -130.949362 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -22.223 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: 52 Temperature: 1.200000 Total energy: -313.821358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.821358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.821358 (E_RNA) where: Base-Base interactions energy: -193.655 where: short stacking energy: -91.667 Base-Backbone interact. energy: -1.045 local terms energy: -119.121539 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -225.836022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.836022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.836022 (E_RNA) where: Base-Base interactions energy: -110.784 where: short stacking energy: -62.509 Base-Backbone interact. energy: 2.742 local terms energy: -117.794518 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -211.723172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.723172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.723172 (E_RNA) where: Base-Base interactions energy: -107.785 where: short stacking energy: -55.250 Base-Backbone interact. energy: 4.150 local terms energy: -108.088176 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: 2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -208.731550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.731550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.731550 (E_RNA) where: Base-Base interactions energy: -99.353 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.762 local terms energy: -108.616373 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -5.349 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: 53 Temperature: 0.900000 Total energy: -514.754615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.754615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.754615 (E_RNA) where: Base-Base interactions energy: -329.610 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.733 local terms energy: -184.411125 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.491 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -501.354013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.354013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.354013 (E_RNA) where: Base-Base interactions energy: -335.323 where: short stacking energy: -141.531 Base-Backbone interact. energy: -1.040 local terms energy: -164.990456 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -436.351059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.351059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.351059 (E_RNA) where: Base-Base interactions energy: -294.693 where: short stacking energy: -125.249 Base-Backbone interact. energy: -0.710 local terms energy: -140.948316 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -398.373981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.373981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.373981 (E_RNA) where: Base-Base interactions energy: -251.936 where: short stacking energy: -118.742 Base-Backbone interact. energy: 0.624 local terms energy: -147.062114 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -330.662399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.662399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.662399 (E_RNA) where: Base-Base interactions energy: -192.796 where: short stacking energy: -97.458 Base-Backbone interact. energy: -0.491 local terms energy: -137.375233 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -23.030 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -348.561443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.561443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.561443 (E_RNA) where: Base-Base interactions energy: -220.483 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.540 local terms energy: -127.538222 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -305.925674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.925674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.925674 (E_RNA) where: Base-Base interactions energy: -181.280 where: short stacking energy: -87.107 Base-Backbone interact. energy: -0.451 local terms energy: -124.194358 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -16.798 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: 53 Temperature: 1.250000 Total energy: -242.933548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.933548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.933548 (E_RNA) where: Base-Base interactions energy: -127.592 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.540 local terms energy: -114.800868 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -196.154226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.154226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.154226 (E_RNA) where: Base-Base interactions energy: -96.414 where: short stacking energy: -48.343 Base-Backbone interact. energy: -1.574 local terms energy: -98.166566 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.522 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -152.918778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.918778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.918778 (E_RNA) where: Base-Base interactions energy: -68.243 where: short stacking energy: -53.401 Base-Backbone interact. energy: -0.470 local terms energy: -84.206072 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: 4.079 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: 54 Temperature: 0.900000 Total energy: -537.989487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.989487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.989487 (E_RNA) where: Base-Base interactions energy: -344.182 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.044 local terms energy: -193.763353 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -58.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -534.832051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.832051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.832051 (E_RNA) where: Base-Base interactions energy: -360.763 where: short stacking energy: -160.012 Base-Backbone interact. energy: -1.961 local terms energy: -172.108200 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -445.086238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.086238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.086238 (E_RNA) where: Base-Base interactions energy: -291.086 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.488 local terms energy: -153.512310 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -415.683558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.683558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.683558 (E_RNA) where: Base-Base interactions energy: -272.534 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.562 local terms energy: -142.587147 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -395.851709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.851709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.851709 (E_RNA) where: Base-Base interactions energy: -253.026 where: short stacking energy: -109.185 Base-Backbone interact. energy: 1.441 local terms energy: -144.266963 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -32.635 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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -294.137158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.137158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.137158 (E_RNA) where: Base-Base interactions energy: -159.911 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.377 local terms energy: -133.849321 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -300.089911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.089911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.089911 (E_RNA) where: Base-Base interactions energy: -171.685 where: short stacking energy: -79.924 Base-Backbone interact. energy: -2.120 local terms energy: -126.285491 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -26.371 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: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -343.618873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.618873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.618873 (E_RNA) where: Base-Base interactions energy: -207.707 where: short stacking energy: -100.311 Base-Backbone interact. energy: -1.272 local terms energy: -134.640123 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -196.019021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.019021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.019021 (E_RNA) where: Base-Base interactions energy: -85.249 where: short stacking energy: -46.449 Base-Backbone interact. energy: -0.713 local terms energy: -110.057275 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -159.175050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.175050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.175050 (E_RNA) where: Base-Base interactions energy: -70.983 where: short stacking energy: -51.274 Base-Backbone interact. energy: -0.225 local terms energy: -87.966267 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -9.147 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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -548.712792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.712792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.712792 (E_RNA) where: Base-Base interactions energy: -355.971 where: short stacking energy: -179.511 Base-Backbone interact. energy: -0.032 local terms energy: -192.709543 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -532.184967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.184967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.184967 (E_RNA) where: Base-Base interactions energy: -354.421 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.475 local terms energy: -177.289388 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -44.186 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -468.414001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.414001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.414001 (E_RNA) where: Base-Base interactions energy: -321.187 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.547 local terms energy: -146.679763 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -37.855 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -412.778587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.778587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.778587 (E_RNA) where: Base-Base interactions energy: -269.213 where: short stacking energy: -132.149 Base-Backbone interact. energy: -1.373 local terms energy: -142.192455 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -386.690613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.690613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.690613 (E_RNA) where: Base-Base interactions energy: -250.057 where: short stacking energy: -117.032 Base-Backbone interact. energy: -1.977 local terms energy: -134.657280 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -30.254 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: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -339.395725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.395725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.395725 (E_RNA) where: Base-Base interactions energy: -206.999 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.718 local terms energy: -131.679295 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -12.957 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -270.880342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.880342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.880342 (E_RNA) where: Base-Base interactions energy: -140.164 where: short stacking energy: -82.034 Base-Backbone interact. energy: -0.638 local terms energy: -130.078869 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -16.653 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: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -344.252040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.252040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.252040 (E_RNA) where: Base-Base interactions energy: -203.922 where: short stacking energy: -95.535 Base-Backbone interact. energy: 0.953 local terms energy: -141.283006 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -207.725207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.725207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.725207 (E_RNA) where: Base-Base interactions energy: -123.171 where: short stacking energy: -60.761 Base-Backbone interact. energy: -0.893 local terms energy: -83.661421 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -1.883 tors. eta vs tors. theta energy: 0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -155.248810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.248810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.248810 (E_RNA) where: Base-Base interactions energy: -56.194 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.899 local terms energy: -98.155088 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -532.151918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.151918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.151918 (E_RNA) where: Base-Base interactions energy: -353.812 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.726 local terms energy: -177.613416 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -532.474579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474579 (E_RNA) where: Base-Base interactions energy: -338.253 where: short stacking energy: -175.368 Base-Backbone interact. energy: -0.366 local terms energy: -193.855967 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -464.195772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.195772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.195772 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.838 local terms energy: -158.463374 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -407.854131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.854131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.854131 (E_RNA) where: Base-Base interactions energy: -242.316 where: short stacking energy: -118.750 Base-Backbone interact. energy: -1.757 local terms energy: -163.780763 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -374.805256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.805256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.805256 (E_RNA) where: Base-Base interactions energy: -234.750 where: short stacking energy: -95.692 Base-Backbone interact. energy: -1.846 local terms energy: -138.209122 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -317.271292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.271292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.271292 (E_RNA) where: Base-Base interactions energy: -184.664 where: short stacking energy: -95.749 Base-Backbone interact. energy: 0.193 local terms energy: -132.800678 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -319.620173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.620173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.620173 (E_RNA) where: Base-Base interactions energy: -195.659 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.153 local terms energy: -123.808530 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -18.275 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -254.726358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.726358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.726358 (E_RNA) where: Base-Base interactions energy: -136.988 where: short stacking energy: -69.749 Base-Backbone interact. energy: -0.084 local terms energy: -117.654264 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -218.004075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.004075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.004075 (E_RNA) where: Base-Base interactions energy: -108.558 where: short stacking energy: -69.976 Base-Backbone interact. energy: -0.457 local terms energy: -108.989383 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -262.148420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.148420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.148420 (E_RNA) where: Base-Base interactions energy: -144.815 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.458 local terms energy: -116.874932 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -6.472 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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -521.013466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.013466 (E_RNA) where: Base-Base interactions energy: -348.183 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.650 local terms energy: -172.180808 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -49.847 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -533.228525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.228525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.228525 (E_RNA) where: Base-Base interactions energy: -348.096 where: short stacking energy: -175.598 Base-Backbone interact. energy: -0.657 local terms energy: -184.475574 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -52.352 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -467.857081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.857081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.857081 (E_RNA) where: Base-Base interactions energy: -314.576 where: short stacking energy: -140.236 Base-Backbone interact. energy: -1.564 local terms energy: -151.717791 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -423.067371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.067371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.067371 (E_RNA) where: Base-Base interactions energy: -266.477 where: short stacking energy: -129.932 Base-Backbone interact. energy: -1.811 local terms energy: -154.780114 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -371.640528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.640528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.640528 (E_RNA) where: Base-Base interactions energy: -229.244 where: short stacking energy: -116.731 Base-Backbone interact. energy: -1.416 local terms energy: -140.980384 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -316.266056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.266056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.266056 (E_RNA) where: Base-Base interactions energy: -195.244 where: short stacking energy: -83.944 Base-Backbone interact. energy: -1.128 local terms energy: -119.893811 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -297.804192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.804192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.804192 (E_RNA) where: Base-Base interactions energy: -168.125 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.329 local terms energy: -129.350039 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -235.272925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.272925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.272925 (E_RNA) where: Base-Base interactions energy: -132.599 where: short stacking energy: -63.223 Base-Backbone interact. energy: -0.728 local terms energy: -101.946275 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -6.718 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: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -194.338844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.338844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.338844 (E_RNA) where: Base-Base interactions energy: -99.194 where: short stacking energy: -56.751 Base-Backbone interact. energy: -0.281 local terms energy: -94.863015 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: 2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -264.154361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.154361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.154361 (E_RNA) where: Base-Base interactions energy: -157.202 where: short stacking energy: -72.337 Base-Backbone interact. energy: -0.454 local terms energy: -106.498005 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -530.274422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.274422 (E_RNA) where: Base-Base interactions energy: -338.601 where: short stacking energy: -172.746 Base-Backbone interact. energy: 1.082 local terms energy: -192.754728 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -55.593 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -540.517097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.517097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.517097 (E_RNA) where: Base-Base interactions energy: -359.226 where: short stacking energy: -158.371 Base-Backbone interact. energy: -1.068 local terms energy: -180.222411 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -466.822355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.822355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.822355 (E_RNA) where: Base-Base interactions energy: -301.979 where: short stacking energy: -137.072 Base-Backbone interact. energy: -1.325 local terms energy: -163.518810 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -38.190 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -433.158440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.158440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.158440 (E_RNA) where: Base-Base interactions energy: -269.063 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.522 local terms energy: -163.573489 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -42.111 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -354.469118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.469118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.469118 (E_RNA) where: Base-Base interactions energy: -206.173 where: short stacking energy: -107.659 Base-Backbone interact. energy: -1.181 local terms energy: -147.115035 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -359.958177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.958177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.958177 (E_RNA) where: Base-Base interactions energy: -216.011 where: short stacking energy: -107.898 Base-Backbone interact. energy: -0.527 local terms energy: -143.419394 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -14.580 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -308.724936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.724936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.724936 (E_RNA) where: Base-Base interactions energy: -168.490 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.939 local terms energy: -139.295909 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -22.395 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: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -236.300178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.300178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.300178 (E_RNA) where: Base-Base interactions energy: -126.310 where: short stacking energy: -59.471 Base-Backbone interact. energy: -0.015 local terms energy: -109.974550 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -15.607 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: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -275.118749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.118749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.118749 (E_RNA) where: Base-Base interactions energy: -152.255 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.554 local terms energy: -122.309090 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -12.452 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: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -206.131186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.131186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.131186 (E_RNA) where: Base-Base interactions energy: -95.401 where: short stacking energy: -43.089 Base-Backbone interact. energy: 2.226 local terms energy: -112.956021 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -531.446834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.446834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.446834 (E_RNA) where: Base-Base interactions energy: -337.403 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.032 local terms energy: -194.011963 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -53.466 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -530.466899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.466899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.466899 (E_RNA) where: Base-Base interactions energy: -355.621 where: short stacking energy: -160.249 Base-Backbone interact. energy: -1.509 local terms energy: -173.337189 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -467.226224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.226224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.226224 (E_RNA) where: Base-Base interactions energy: -300.808 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.151 local terms energy: -166.267306 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -35.714 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -456.508428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.508428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.508428 (E_RNA) where: Base-Base interactions energy: -305.664 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.853 local terms energy: -149.991768 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -44.590 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -395.961358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.961358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961358 (E_RNA) where: Base-Base interactions energy: -237.689 where: short stacking energy: -123.617 Base-Backbone interact. energy: -1.163 local terms energy: -157.110114 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -366.794864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.794864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.794864 (E_RNA) where: Base-Base interactions energy: -235.303 where: short stacking energy: -119.665 Base-Backbone interact. energy: -1.034 local terms energy: -130.457818 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -26.036 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: 59 Temperature: 1.200000 Total energy: -303.667932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.667932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.667932 (E_RNA) where: Base-Base interactions energy: -174.321 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.083 local terms energy: -129.263857 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -10.351 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: 59 Temperature: 1.250000 Total energy: -288.475446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.475446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.475446 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.225 local terms energy: -121.307079 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -17.719 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -224.851062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.851062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.851062 (E_RNA) where: Base-Base interactions energy: -117.152 where: short stacking energy: -70.436 Base-Backbone interact. energy: 1.398 local terms energy: -109.096488 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -145.857777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.857777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.857777 (E_RNA) where: Base-Base interactions energy: -51.091 where: short stacking energy: -45.571 Base-Backbone interact. energy: 0.097 local terms energy: -94.863657 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -1.922 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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -533.287728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.287728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287728 (E_RNA) where: Base-Base interactions energy: -367.136 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.572 local terms energy: -165.580437 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -510.342795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.342795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342795 (E_RNA) where: Base-Base interactions energy: -331.001 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.135 local terms energy: -179.207019 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -476.956669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.956669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.956669 (E_RNA) where: Base-Base interactions energy: -307.107 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.808 local terms energy: -169.041648 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -440.513049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.513049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.513049 (E_RNA) where: Base-Base interactions energy: -275.319 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.398 local terms energy: -164.795562 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -402.939103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.939103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.939103 (E_RNA) where: Base-Base interactions energy: -254.859 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.019 local terms energy: -148.061857 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -336.062619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.062619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.062619 (E_RNA) where: Base-Base interactions energy: -195.117 where: short stacking energy: -95.658 Base-Backbone interact. energy: -0.175 local terms energy: -140.771175 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -303.715442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.715442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.715442 (E_RNA) where: Base-Base interactions energy: -179.418 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.858 local terms energy: -123.439653 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -279.776330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.776330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.776330 (E_RNA) where: Base-Base interactions energy: -162.023 where: short stacking energy: -82.647 Base-Backbone interact. energy: -0.312 local terms energy: -117.441834 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -173.005766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.005766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.005766 (E_RNA) where: Base-Base interactions energy: -76.568 where: short stacking energy: -61.134 Base-Backbone interact. energy: -0.728 local terms energy: -95.709592 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -15.464 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -159.069680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.069680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.069680 (E_RNA) where: Base-Base interactions energy: -51.000 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.202 local terms energy: -107.867964 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -548.818670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818670 (E_RNA) where: Base-Base interactions energy: -375.566 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.610 local terms energy: -172.643279 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -49.811 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -508.885240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.885240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.885240 (E_RNA) where: Base-Base interactions energy: -341.433 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.163 local terms energy: -167.289055 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -485.945955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.945955 (E_RNA) where: Base-Base interactions energy: -305.227 where: short stacking energy: -140.946 Base-Backbone interact. energy: -1.217 local terms energy: -179.502127 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -50.591 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -441.297388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.297388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.297388 (E_RNA) where: Base-Base interactions energy: -289.029 where: short stacking energy: -128.935 Base-Backbone interact. energy: -1.151 local terms energy: -151.117555 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -377.532160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.532160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.532160 (E_RNA) where: Base-Base interactions energy: -234.784 where: short stacking energy: -118.790 Base-Backbone interact. energy: 0.767 local terms energy: -143.515043 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -326.905494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.905494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.905494 (E_RNA) where: Base-Base interactions energy: -197.316 where: short stacking energy: -97.416 Base-Backbone interact. energy: -1.020 local terms energy: -128.570218 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -314.534762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.534762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.534762 (E_RNA) where: Base-Base interactions energy: -192.185 where: short stacking energy: -81.734 Base-Backbone interact. energy: -0.087 local terms energy: -122.262572 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -23.000 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -162.104773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.104773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.104773 (E_RNA) where: Base-Base interactions energy: -60.452 where: short stacking energy: -49.795 Base-Backbone interact. energy: 1.183 local terms energy: -102.836213 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -275.349446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.349446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.349446 (E_RNA) where: Base-Base interactions energy: -176.496 where: short stacking energy: -76.118 Base-Backbone interact. energy: -0.558 local terms energy: -98.295079 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -9.540 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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -158.639675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.639675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.639675 (E_RNA) where: Base-Base interactions energy: -68.447 where: short stacking energy: -38.568 Base-Backbone interact. energy: 1.502 local terms energy: -91.694813 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -551.928217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.928217 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.587 local terms energy: -175.801725 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.226 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -518.239185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.239185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.239185 (E_RNA) where: Base-Base interactions energy: -340.948 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.028 local terms energy: -177.262859 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -490.941956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.941956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.941956 (E_RNA) where: Base-Base interactions energy: -328.896 where: short stacking energy: -153.455 Base-Backbone interact. energy: -1.366 local terms energy: -160.680154 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -45.220 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -444.323104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.323104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.323104 (E_RNA) where: Base-Base interactions energy: -287.481 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.342 local terms energy: -156.500528 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -347.561388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.561388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.561388 (E_RNA) where: Base-Base interactions energy: -218.556 where: short stacking energy: -102.143 Base-Backbone interact. energy: -1.384 local terms energy: -127.621117 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -20.431 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: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -305.465686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.465686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.465686 (E_RNA) where: Base-Base interactions energy: -183.040 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.472 local terms energy: -121.953391 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -13.018 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -326.277163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.277163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.277163 (E_RNA) where: Base-Base interactions energy: -190.668 where: short stacking energy: -82.885 Base-Backbone interact. energy: -0.780 local terms energy: -134.829210 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -185.824975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.824975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.824975 (E_RNA) where: Base-Base interactions energy: -81.361 where: short stacking energy: -55.362 Base-Backbone interact. energy: -0.433 local terms energy: -104.030622 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -3.208 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -280.932871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.932871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.932871 (E_RNA) where: Base-Base interactions energy: -166.877 where: short stacking energy: -92.249 Base-Backbone interact. energy: -0.261 local terms energy: -113.794913 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -140.218080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.218080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.218080 (E_RNA) where: Base-Base interactions energy: -49.599 where: short stacking energy: -32.665 Base-Backbone interact. energy: -0.387 local terms energy: -90.231744 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: 5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -548.603146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.603146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.603146 (E_RNA) where: Base-Base interactions energy: -379.505 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.740 local terms energy: -168.358584 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -509.603263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.603263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.603263 (E_RNA) where: Base-Base interactions energy: -333.118 where: short stacking energy: -162.620 Base-Backbone interact. energy: -1.089 local terms energy: -175.396207 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -472.270190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.270190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.270190 (E_RNA) where: Base-Base interactions energy: -305.776 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.897 local terms energy: -165.597299 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -466.372155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.372155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.372155 (E_RNA) where: Base-Base interactions energy: -311.560 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.620 local terms energy: -154.191594 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -41.181 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -352.618195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.618195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.618195 (E_RNA) where: Base-Base interactions energy: -208.538 where: short stacking energy: -102.686 Base-Backbone interact. energy: -1.447 local terms energy: -142.633255 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -20.876 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -367.907297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.907297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.907297 (E_RNA) where: Base-Base interactions energy: -222.972 where: short stacking energy: -109.717 Base-Backbone interact. energy: -0.391 local terms energy: -144.544913 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -313.187153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.187153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.187153 (E_RNA) where: Base-Base interactions energy: -186.729 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.977 local terms energy: -125.481009 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -274.463608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.463608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.463608 (E_RNA) where: Base-Base interactions energy: -160.984 where: short stacking energy: -81.814 Base-Backbone interact. energy: -1.890 local terms energy: -111.589068 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -191.072634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.072634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.072634 (E_RNA) where: Base-Base interactions energy: -85.998 where: short stacking energy: -63.420 Base-Backbone interact. energy: 0.040 local terms energy: -105.115161 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -157.321332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.321332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.321332 (E_RNA) where: Base-Base interactions energy: -50.283 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.048 local terms energy: -106.990361 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -7.247 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: 64 Temperature: 0.900000 Total energy: -534.677579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.677579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.677579 (E_RNA) where: Base-Base interactions energy: -343.546 where: short stacking energy: -161.302 Base-Backbone interact. energy: 0.540 local terms energy: -191.671028 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -48.419 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -520.551578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.551578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.551578 (E_RNA) where: Base-Base interactions energy: -345.079 where: short stacking energy: -163.986 Base-Backbone interact. energy: 0.567 local terms energy: -176.039354 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -466.704207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.704207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.704207 (E_RNA) where: Base-Base interactions energy: -304.772 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.273 local terms energy: -161.659199 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -475.687091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.687091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.687091 (E_RNA) where: Base-Base interactions energy: -307.123 where: short stacking energy: -139.521 Base-Backbone interact. energy: -1.807 local terms energy: -166.756300 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -354.993564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.993564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.993564 (E_RNA) where: Base-Base interactions energy: -201.965 where: short stacking energy: -100.867 Base-Backbone interact. energy: -1.808 local terms energy: -151.220190 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -25.468 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -326.726968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.726968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.726968 (E_RNA) where: Base-Base interactions energy: -198.439 where: short stacking energy: -91.638 Base-Backbone interact. energy: -0.394 local terms energy: -127.893550 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -14.660 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -313.902330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.902330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.902330 (E_RNA) where: Base-Base interactions energy: -192.284 where: short stacking energy: -83.584 Base-Backbone interact. energy: 0.927 local terms energy: -122.545121 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -13.297 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -254.127957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.127957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.127957 (E_RNA) where: Base-Base interactions energy: -137.854 where: short stacking energy: -69.835 Base-Backbone interact. energy: -0.202 local terms energy: -116.071772 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -193.910437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.910437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.910437 (E_RNA) where: Base-Base interactions energy: -87.690 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.134 local terms energy: -106.086173 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -149.800165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.800165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.800165 (E_RNA) where: Base-Base interactions energy: -47.574 where: short stacking energy: -47.574 Base-Backbone interact. energy: -0.505 local terms energy: -101.721517 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -521.035725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.035725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.035725 (E_RNA) where: Base-Base interactions energy: -338.992 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.268 local terms energy: -181.775560 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -486.641840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.641840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.641840 (E_RNA) where: Base-Base interactions energy: -319.453 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.065 local terms energy: -167.123917 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -509.429333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.429333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.429333 (E_RNA) where: Base-Base interactions energy: -335.756 where: short stacking energy: -167.477 Base-Backbone interact. energy: -1.415 local terms energy: -172.258686 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -490.342659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.342659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.342659 (E_RNA) where: Base-Base interactions energy: -309.647 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.272 local terms energy: -180.423788 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -360.229910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.229910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.229910 (E_RNA) where: Base-Base interactions energy: -222.230 where: short stacking energy: -101.487 Base-Backbone interact. energy: -0.424 local terms energy: -137.575080 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -332.859207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.859207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.859207 (E_RNA) where: Base-Base interactions energy: -208.018 where: short stacking energy: -93.440 Base-Backbone interact. energy: -0.653 local terms energy: -124.187967 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -303.436967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.436967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.436967 (E_RNA) where: Base-Base interactions energy: -186.789 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.353 local terms energy: -116.294151 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -250.833393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.833393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.833393 (E_RNA) where: Base-Base interactions energy: -135.860 where: short stacking energy: -84.893 Base-Backbone interact. energy: -0.866 local terms energy: -114.107810 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -158.568731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.568731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.568731 (E_RNA) where: Base-Base interactions energy: -62.087 where: short stacking energy: -54.405 Base-Backbone interact. energy: 1.273 local terms energy: -97.754055 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -155.006095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.006095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.006095 (E_RNA) where: Base-Base interactions energy: -50.475 where: short stacking energy: -50.105 Base-Backbone interact. energy: -0.529 local terms energy: -104.001617 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -498.530061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.530061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.530061 (E_RNA) where: Base-Base interactions energy: -321.774 where: short stacking energy: -144.230 Base-Backbone interact. energy: -2.789 local terms energy: -173.966292 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -515.713948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.713948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.713948 (E_RNA) where: Base-Base interactions energy: -351.107 where: short stacking energy: -159.136 Base-Backbone interact. energy: -1.136 local terms energy: -163.470775 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -42.525 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: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -503.282715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.282715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.282715 (E_RNA) where: Base-Base interactions energy: -326.100 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.333 local terms energy: -176.849751 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -478.246276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.246276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.246276 (E_RNA) where: Base-Base interactions energy: -303.911 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.684 local terms energy: -173.651605 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -369.024396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.024396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.024396 (E_RNA) where: Base-Base interactions energy: -227.432 where: short stacking energy: -112.952 Base-Backbone interact. energy: -0.726 local terms energy: -140.866296 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -314.407849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.407849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.407849 (E_RNA) where: Base-Base interactions energy: -184.383 where: short stacking energy: -87.674 Base-Backbone interact. energy: 0.003 local terms energy: -130.027704 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -15.520 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: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -322.936225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.936225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.936225 (E_RNA) where: Base-Base interactions energy: -181.829 where: short stacking energy: -95.161 Base-Backbone interact. energy: -0.557 local terms energy: -140.550314 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -334.139973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.139973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.139973 (E_RNA) where: Base-Base interactions energy: -215.350 where: short stacking energy: -91.268 Base-Backbone interact. energy: 0.715 local terms energy: -119.505633 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -25.708 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: 66 Temperature: 1.300000 Total energy: -171.345620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.345620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.345620 (E_RNA) where: Base-Base interactions energy: -57.940 where: short stacking energy: -55.842 Base-Backbone interact. energy: -0.678 local terms energy: -112.727801 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -146.968420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.968420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.968420 (E_RNA) where: Base-Base interactions energy: -32.246 where: short stacking energy: -31.040 Base-Backbone interact. energy: -2.238 local terms energy: -112.484091 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -504.826778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.826778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.826778 (E_RNA) where: Base-Base interactions energy: -323.481 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.531 local terms energy: -180.815522 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -504.404134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.404134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.404134 (E_RNA) where: Base-Base interactions energy: -325.168 where: short stacking energy: -164.816 Base-Backbone interact. energy: -1.187 local terms energy: -178.049480 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -51.903 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -499.749542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.749542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.749542 (E_RNA) where: Base-Base interactions energy: -340.629 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.161 local terms energy: -158.959837 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -460.404782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.404782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.404782 (E_RNA) where: Base-Base interactions energy: -309.086 where: short stacking energy: -145.454 Base-Backbone interact. energy: 0.578 local terms energy: -151.896843 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -363.708123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.708123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.708123 (E_RNA) where: Base-Base interactions energy: -233.251 where: short stacking energy: -111.772 Base-Backbone interact. energy: 0.048 local terms energy: -130.504855 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.620 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: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -344.380303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.380303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.380303 (E_RNA) where: Base-Base interactions energy: -227.169 where: short stacking energy: -98.789 Base-Backbone interact. energy: 0.513 local terms energy: -117.724672 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -326.625451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.625451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.625451 (E_RNA) where: Base-Base interactions energy: -194.852 where: short stacking energy: -78.913 Base-Backbone interact. energy: -0.240 local terms energy: -131.533486 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -22.202 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -316.065890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.065890 (E_RNA) where: Base-Base interactions energy: -206.032 where: short stacking energy: -95.418 Base-Backbone interact. energy: -0.783 local terms energy: -109.251074 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -16.885 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -171.623000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.623000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.623000 (E_RNA) where: Base-Base interactions energy: -61.483 where: short stacking energy: -59.769 Base-Backbone interact. energy: 0.422 local terms energy: -110.561932 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -143.158101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.158101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.158101 (E_RNA) where: Base-Base interactions energy: -40.668 where: short stacking energy: -39.035 Base-Backbone interact. energy: 1.381 local terms energy: -103.871119 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: 6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -505.071715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.071715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.071715 (E_RNA) where: Base-Base interactions energy: -323.654 where: short stacking energy: -150.251 Base-Backbone interact. energy: -2.742 local terms energy: -178.676333 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -534.411367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.411367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.411367 (E_RNA) where: Base-Base interactions energy: -335.652 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.913 local terms energy: -197.846849 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -55.953 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -497.227891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227891 (E_RNA) where: Base-Base interactions energy: -338.140 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.476 local terms energy: -158.611764 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -463.512418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.512418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.512418 (E_RNA) where: Base-Base interactions energy: -300.758 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.583 local terms energy: -162.171302 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -375.002967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.002967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.002967 (E_RNA) where: Base-Base interactions energy: -228.654 where: short stacking energy: -109.466 Base-Backbone interact. energy: -0.328 local terms energy: -146.021702 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -27.207 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -338.867015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.867015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.867015 (E_RNA) where: Base-Base interactions energy: -193.038 where: short stacking energy: -96.747 Base-Backbone interact. energy: -0.962 local terms energy: -144.867504 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -337.847783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.847783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.847783 (E_RNA) where: Base-Base interactions energy: -217.964 where: short stacking energy: -96.220 Base-Backbone interact. energy: -1.328 local terms energy: -118.555397 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -14.665 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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -296.974774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.974774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.974774 (E_RNA) where: Base-Base interactions energy: -178.391 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.956 local terms energy: -117.628098 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -171.814725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.814725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.814725 (E_RNA) where: Base-Base interactions energy: -59.230 where: short stacking energy: -43.674 Base-Backbone interact. energy: -0.714 local terms energy: -111.870924 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: 0.103 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -135.496386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.496386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.496386 (E_RNA) where: Base-Base interactions energy: -44.438 where: short stacking energy: -32.949 Base-Backbone interact. energy: -0.417 local terms energy: -90.641569 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: 12.079 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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -508.509688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.509688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.509688 (E_RNA) where: Base-Base interactions energy: -338.157 where: short stacking energy: -157.803 Base-Backbone interact. energy: -1.160 local terms energy: -169.192937 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -511.682305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.682305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.682305 (E_RNA) where: Base-Base interactions energy: -335.508 where: short stacking energy: -163.056 Base-Backbone interact. energy: 1.194 local terms energy: -177.368849 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -512.242676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.242676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.242676 (E_RNA) where: Base-Base interactions energy: -328.819 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.141 local terms energy: -183.282529 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -452.348345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.348345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.348345 (E_RNA) where: Base-Base interactions energy: -286.823 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.582 local terms energy: -164.942686 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -399.182829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.182829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.182829 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -131.014 Base-Backbone interact. energy: 5.955 local terms energy: -152.195861 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -316.814727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.814727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.814727 (E_RNA) where: Base-Base interactions energy: -197.683 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.611 local terms energy: -118.520802 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -8.136 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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -326.925030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.925030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.925030 (E_RNA) where: Base-Base interactions energy: -187.069 where: short stacking energy: -94.122 Base-Backbone interact. energy: -0.014 local terms energy: -139.841640 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -316.637439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.637439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.637439 (E_RNA) where: Base-Base interactions energy: -182.923 where: short stacking energy: -83.503 Base-Backbone interact. energy: -1.328 local terms energy: -132.386355 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -198.621616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.621616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.621616 (E_RNA) where: Base-Base interactions energy: -104.097 where: short stacking energy: -56.080 Base-Backbone interact. energy: 3.554 local terms energy: -98.078051 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -2.709 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -149.708532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.708532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.708532 (E_RNA) where: Base-Base interactions energy: -49.928 where: short stacking energy: -48.672 Base-Backbone interact. energy: -0.133 local terms energy: -99.647263 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -12.687 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: 70 Temperature: 0.900000 Total energy: -498.705364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.705364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.705364 (E_RNA) where: Base-Base interactions energy: -320.329 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.642 local terms energy: -177.734403 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -509.544751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.544751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.544751 (E_RNA) where: Base-Base interactions energy: -340.038 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.882 local terms energy: -168.625279 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -441.400466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.400466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.400466 (E_RNA) where: Base-Base interactions energy: -276.925 where: short stacking energy: -136.164 Base-Backbone interact. energy: -0.677 local terms energy: -163.798475 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -45.254 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: 70 Temperature: 1.050000 Total energy: -494.635113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.635113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.635113 (E_RNA) where: Base-Base interactions energy: -323.588 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.179 local terms energy: -170.867435 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -381.793139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.793139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.793139 (E_RNA) where: Base-Base interactions energy: -238.669 where: short stacking energy: -105.819 Base-Backbone interact. energy: -1.277 local terms energy: -141.846967 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -349.137283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.137283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.137283 (E_RNA) where: Base-Base interactions energy: -231.359 where: short stacking energy: -104.266 Base-Backbone interact. energy: -2.303 local terms energy: -115.474354 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -18.920 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: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -305.631216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.631216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.631216 (E_RNA) where: Base-Base interactions energy: -183.754 where: short stacking energy: -84.210 Base-Backbone interact. energy: -1.252 local terms energy: -120.625035 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -333.965896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.965896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.965896 (E_RNA) where: Base-Base interactions energy: -199.341 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.896 local terms energy: -133.728324 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -19.903 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -175.236942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.236942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.236942 (E_RNA) where: Base-Base interactions energy: -74.368 where: short stacking energy: -45.386 Base-Backbone interact. energy: -0.746 local terms energy: -100.122697 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -196.149850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.149850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.149850 (E_RNA) where: Base-Base interactions energy: -81.352 where: short stacking energy: -52.538 Base-Backbone interact. energy: -0.876 local terms energy: -113.921355 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -510.220077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.220077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.220077 (E_RNA) where: Base-Base interactions energy: -328.641 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.992 local terms energy: -180.586881 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -38.578 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -519.374879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.374879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.374879 (E_RNA) where: Base-Base interactions energy: -344.064 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.885 local terms energy: -174.426334 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -51.748 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -434.578205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.578205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.578205 (E_RNA) where: Base-Base interactions energy: -277.526 where: short stacking energy: -141.305 Base-Backbone interact. energy: -0.588 local terms energy: -156.464405 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -38.400 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: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -499.813453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.813453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.813453 (E_RNA) where: Base-Base interactions energy: -334.675 where: short stacking energy: -153.870 Base-Backbone interact. energy: -1.420 local terms energy: -163.718772 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -395.746927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.746927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.746927 (E_RNA) where: Base-Base interactions energy: -248.532 where: short stacking energy: -115.285 Base-Backbone interact. energy: -0.307 local terms energy: -146.908525 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -379.789805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.789805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.789805 (E_RNA) where: Base-Base interactions energy: -239.318 where: short stacking energy: -112.943 Base-Backbone interact. energy: 0.822 local terms energy: -141.294107 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -30.154 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -303.931505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.931505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.931505 (E_RNA) where: Base-Base interactions energy: -182.472 where: short stacking energy: -79.753 Base-Backbone interact. energy: 0.041 local terms energy: -121.500076 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -353.463286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.463286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.463286 (E_RNA) where: Base-Base interactions energy: -212.164 where: short stacking energy: -94.753 Base-Backbone interact. energy: -0.900 local terms energy: -140.399363 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -147.764810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.764810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.764810 (E_RNA) where: Base-Base interactions energy: -49.827 where: short stacking energy: -35.773 Base-Backbone interact. energy: -1.299 local terms energy: -96.638727 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: 8.151 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -150.299674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.299674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.299674 (E_RNA) where: Base-Base interactions energy: -44.013 where: short stacking energy: -44.013 Base-Backbone interact. energy: -0.536 local terms energy: -105.751605 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -0.861 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -501.179105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.179105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.179105 (E_RNA) where: Base-Base interactions energy: -317.744 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.491 local terms energy: -182.943991 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -510.469012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.469012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.469012 (E_RNA) where: Base-Base interactions energy: -349.005 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.413 local terms energy: -161.050978 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -483.664432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.664432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.664432 (E_RNA) where: Base-Base interactions energy: -314.076 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.085 local terms energy: -169.503416 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -432.261587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.261587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.261587 (E_RNA) where: Base-Base interactions energy: -263.954 where: short stacking energy: -127.356 Base-Backbone interact. energy: -0.326 local terms energy: -167.981068 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -35.710 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: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -383.951742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.951742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.951742 (E_RNA) where: Base-Base interactions energy: -239.333 where: short stacking energy: -105.740 Base-Backbone interact. energy: -0.266 local terms energy: -144.352340 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -24.801 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -398.155192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.155192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.155192 (E_RNA) where: Base-Base interactions energy: -267.997 where: short stacking energy: -108.104 Base-Backbone interact. energy: 0.617 local terms energy: -130.774578 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -343.425872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.425872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.425872 (E_RNA) where: Base-Base interactions energy: -209.165 where: short stacking energy: -99.320 Base-Backbone interact. energy: -0.990 local terms energy: -133.271231 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -309.475885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.475885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.475885 (E_RNA) where: Base-Base interactions energy: -190.445 where: short stacking energy: -87.945 Base-Backbone interact. energy: -0.379 local terms energy: -118.652754 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -169.507673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.507673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.507673 (E_RNA) where: Base-Base interactions energy: -77.271 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.016 local terms energy: -92.220647 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -150.565055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.565055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.565055 (E_RNA) where: Base-Base interactions energy: -55.836 where: short stacking energy: -48.492 Base-Backbone interact. energy: -0.367 local terms energy: -94.361916 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -11.360 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: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -481.643747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.643747 (E_RNA) where: Base-Base interactions energy: -308.404 where: short stacking energy: -149.071 Base-Backbone interact. energy: -2.097 local terms energy: -171.142924 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -40.158 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -514.204301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.204301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.204301 (E_RNA) where: Base-Base interactions energy: -348.750 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.685 local terms energy: -164.769221 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -484.639657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.639657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.639657 (E_RNA) where: Base-Base interactions energy: -318.169 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.459 local terms energy: -166.012117 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -421.010588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.010588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.010588 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.717 local terms energy: -161.304858 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -422.756970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.756970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.756970 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -126.168 Base-Backbone interact. energy: -0.062 local terms energy: -140.401176 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -411.481046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.481046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.481046 (E_RNA) where: Base-Base interactions energy: -276.031 where: short stacking energy: -111.595 Base-Backbone interact. energy: -0.231 local terms energy: -135.218677 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -29.159 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: 73 Temperature: 1.200000 Total energy: -316.676303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.676303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.676303 (E_RNA) where: Base-Base interactions energy: -173.242 where: short stacking energy: -85.106 Base-Backbone interact. energy: -0.525 local terms energy: -142.909386 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -22.366 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -318.474647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.474647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.474647 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -85.530 Base-Backbone interact. energy: -0.479 local terms energy: -121.746057 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -158.840148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.840148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.840148 (E_RNA) where: Base-Base interactions energy: -47.484 where: short stacking energy: -47.071 Base-Backbone interact. energy: -0.428 local terms energy: -110.928442 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -144.286923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.286923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.286923 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -34.230 Base-Backbone interact. energy: -0.391 local terms energy: -98.562601 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -521.422865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.422865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.422865 (E_RNA) where: Base-Base interactions energy: -346.477 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.204 local terms energy: -174.742652 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -483.449439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.449439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.449439 (E_RNA) where: Base-Base interactions energy: -308.368 where: short stacking energy: -141.384 Base-Backbone interact. energy: -1.219 local terms energy: -173.862183 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -42.640 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -497.683535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.683535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.683535 (E_RNA) where: Base-Base interactions energy: -321.607 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.331 local terms energy: -175.746055 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -46.239 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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -441.062104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.062104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.062104 (E_RNA) where: Base-Base interactions energy: -291.815 where: short stacking energy: -116.957 Base-Backbone interact. energy: -1.274 local terms energy: -147.972899 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -425.526392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.526392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.526392 (E_RNA) where: Base-Base interactions energy: -270.990 where: short stacking energy: -124.375 Base-Backbone interact. energy: 1.130 local terms energy: -155.666526 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -394.941873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.941873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.941873 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -107.636 Base-Backbone interact. energy: 0.779 local terms energy: -139.417870 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -330.432885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.432885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.432885 (E_RNA) where: Base-Base interactions energy: -201.738 where: short stacking energy: -98.081 Base-Backbone interact. energy: -0.302 local terms energy: -128.392896 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -13.223 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -320.694504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.694504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.694504 (E_RNA) where: Base-Base interactions energy: -193.017 where: short stacking energy: -90.198 Base-Backbone interact. energy: 0.077 local terms energy: -127.754234 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -178.796777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.796777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.796777 (E_RNA) where: Base-Base interactions energy: -71.401 where: short stacking energy: -41.356 Base-Backbone interact. energy: -1.027 local terms energy: -106.368835 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: 0.928 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -161.995650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.995650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.995650 (E_RNA) where: Base-Base interactions energy: -62.216 where: short stacking energy: -37.101 Base-Backbone interact. energy: -1.307 local terms energy: -98.472383 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: 5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -518.877337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.877337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.877337 (E_RNA) where: Base-Base interactions energy: -349.821 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.824 local terms energy: -168.232016 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -46.682 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -528.914458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.914458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.914458 (E_RNA) where: Base-Base interactions energy: -348.939 where: short stacking energy: -175.320 Base-Backbone interact. energy: -0.349 local terms energy: -179.626351 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -478.078732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.078732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.078732 (E_RNA) where: Base-Base interactions energy: -314.254 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.337 local terms energy: -163.487284 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -420.939969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.939969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.939969 (E_RNA) where: Base-Base interactions energy: -271.925 where: short stacking energy: -128.806 Base-Backbone interact. energy: -1.128 local terms energy: -147.886512 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -35.353 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: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -426.509629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.509629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.509629 (E_RNA) where: Base-Base interactions energy: -285.268 where: short stacking energy: -116.679 Base-Backbone interact. energy: -0.608 local terms energy: -140.634384 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -411.655546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.655546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.655546 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.463 local terms energy: -145.217836 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -310.609638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.609638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.609638 (E_RNA) where: Base-Base interactions energy: -193.118 where: short stacking energy: -88.491 Base-Backbone interact. energy: -1.282 local terms energy: -116.210121 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -326.273277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.273277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.273277 (E_RNA) where: Base-Base interactions energy: -207.558 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.564 local terms energy: -118.150663 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -18.995 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -171.779241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.779241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.779241 (E_RNA) where: Base-Base interactions energy: -78.897 where: short stacking energy: -38.128 Base-Backbone interact. energy: -0.242 local terms energy: -92.640395 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: 7.258 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: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -141.144019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.144019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.144019 (E_RNA) where: Base-Base interactions energy: -45.360 where: short stacking energy: -41.872 Base-Backbone interact. energy: 0.567 local terms energy: -96.351410 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: 6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -540.001404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.001404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.001404 (E_RNA) where: Base-Base interactions energy: -351.403 where: short stacking energy: -179.208 Base-Backbone interact. energy: -0.244 local terms energy: -188.355185 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -56.648 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: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -527.271129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.271129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.271129 (E_RNA) where: Base-Base interactions energy: -346.956 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.505 local terms energy: -179.810768 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -498.765418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.765418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.765418 (E_RNA) where: Base-Base interactions energy: -334.144 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.303 local terms energy: -164.318888 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -420.884174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.884174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.884174 (E_RNA) where: Base-Base interactions energy: -264.376 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.825 local terms energy: -155.683173 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -423.343201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.343201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.343201 (E_RNA) where: Base-Base interactions energy: -274.255 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.044 local terms energy: -149.044799 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -429.251016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.251016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.251016 (E_RNA) where: Base-Base interactions energy: -276.851 where: short stacking energy: -115.571 Base-Backbone interact. energy: -0.676 local terms energy: -151.723589 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -334.499962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.499962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.499962 (E_RNA) where: Base-Base interactions energy: -201.386 where: short stacking energy: -94.041 Base-Backbone interact. energy: 0.865 local terms energy: -133.979106 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -312.932008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.932008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.932008 (E_RNA) where: Base-Base interactions energy: -196.108 where: short stacking energy: -89.511 Base-Backbone interact. energy: -0.195 local terms energy: -116.629038 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -185.813897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.813897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.813897 (E_RNA) where: Base-Base interactions energy: -82.293 where: short stacking energy: -51.080 Base-Backbone interact. energy: -1.347 local terms energy: -102.174068 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: 1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -160.133794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.133794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.133794 (E_RNA) where: Base-Base interactions energy: -59.758 where: short stacking energy: -55.466 Base-Backbone interact. energy: -0.649 local terms energy: -99.726272 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -532.272587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.272587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.272587 (E_RNA) where: Base-Base interactions energy: -350.588 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.025 local terms energy: -181.659362 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -519.280476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.280476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.280476 (E_RNA) where: Base-Base interactions energy: -342.122 where: short stacking energy: -158.275 Base-Backbone interact. energy: 1.291 local terms energy: -178.449348 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.955 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -480.416598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.416598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.416598 (E_RNA) where: Base-Base interactions energy: -316.828 where: short stacking energy: -137.990 Base-Backbone interact. energy: -0.885 local terms energy: -162.704213 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -422.695172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.695172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695172 (E_RNA) where: Base-Base interactions energy: -282.276 where: short stacking energy: -130.145 Base-Backbone interact. energy: -0.283 local terms energy: -140.137049 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -31.412 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -417.862197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.862197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.862197 (E_RNA) where: Base-Base interactions energy: -264.998 where: short stacking energy: -117.835 Base-Backbone interact. energy: -0.614 local terms energy: -152.250482 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -432.875995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.875995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.875995 (E_RNA) where: Base-Base interactions energy: -276.367 where: short stacking energy: -111.514 Base-Backbone interact. energy: -0.834 local terms energy: -155.675460 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -330.482990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.482990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.482990 (E_RNA) where: Base-Base interactions energy: -202.586 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.663 local terms energy: -127.234652 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -325.320887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.320887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.320887 (E_RNA) where: Base-Base interactions energy: -191.609 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.507 local terms energy: -133.204602 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -155.226100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.226100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.226100 (E_RNA) where: Base-Base interactions energy: -67.258 where: short stacking energy: -49.554 Base-Backbone interact. energy: -0.641 local terms energy: -87.326984 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -12.649 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: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -167.463733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.463733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.463733 (E_RNA) where: Base-Base interactions energy: -66.319 where: short stacking energy: -52.059 Base-Backbone interact. energy: 2.726 local terms energy: -103.870852 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -3.918 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: 78 Temperature: 0.900000 Total energy: -546.759835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.759835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759835 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -185.867 Base-Backbone interact. energy: -0.034 local terms energy: -194.861395 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -56.787 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -518.049967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.049967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.049967 (E_RNA) where: Base-Base interactions energy: -354.438 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.731 local terms energy: -162.880721 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -466.726007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.726007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.726007 (E_RNA) where: Base-Base interactions energy: -313.575 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.616 local terms energy: -152.534648 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -426.661399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.661399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.661399 (E_RNA) where: Base-Base interactions energy: -275.835 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.159 local terms energy: -150.667543 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -416.087701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.087701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.087701 (E_RNA) where: Base-Base interactions energy: -278.869 where: short stacking energy: -130.540 Base-Backbone interact. energy: 0.189 local terms energy: -137.407905 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -34.120 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -388.987819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.987819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.987819 (E_RNA) where: Base-Base interactions energy: -249.014 where: short stacking energy: -111.986 Base-Backbone interact. energy: 1.779 local terms energy: -141.752441 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -23.157 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -318.557745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.557745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.557745 (E_RNA) where: Base-Base interactions energy: -190.145 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.136 local terms energy: -128.276839 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -19.798 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -316.795996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.795996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.795996 (E_RNA) where: Base-Base interactions energy: -199.436 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.084 local terms energy: -117.276869 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -20.520 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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -159.268859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.268859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.268859 (E_RNA) where: Base-Base interactions energy: -42.339 where: short stacking energy: -33.911 Base-Backbone interact. energy: -2.020 local terms energy: -114.910473 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: 4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -156.044124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.044124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.044124 (E_RNA) where: Base-Base interactions energy: -45.620 where: short stacking energy: -43.687 Base-Backbone interact. energy: -0.651 local terms energy: -109.772515 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -542.149851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.149851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149851 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -187.178 Base-Backbone interact. energy: -0.243 local terms energy: -185.574174 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -57.948 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -508.156676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.156676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.156676 (E_RNA) where: Base-Base interactions energy: -334.612 where: short stacking energy: -153.175 Base-Backbone interact. energy: -1.340 local terms energy: -172.204427 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -490.280109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.280109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.280109 (E_RNA) where: Base-Base interactions energy: -329.832 where: short stacking energy: -143.497 Base-Backbone interact. energy: -1.403 local terms energy: -159.044848 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -438.755791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.755791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.755791 (E_RNA) where: Base-Base interactions energy: -273.109 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.371 local terms energy: -165.275603 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -35.057 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: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -406.848931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.848931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.848931 (E_RNA) where: Base-Base interactions energy: -258.441 where: short stacking energy: -119.801 Base-Backbone interact. energy: 2.163 local terms energy: -150.571463 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -29.839 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -394.795893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.795893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.795893 (E_RNA) where: Base-Base interactions energy: -259.159 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.501 local terms energy: -135.135516 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -320.348927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.348927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.348927 (E_RNA) where: Base-Base interactions energy: -192.834 where: short stacking energy: -91.699 Base-Backbone interact. energy: -0.996 local terms energy: -126.519540 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -323.928048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.928048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.928048 (E_RNA) where: Base-Base interactions energy: -199.610 where: short stacking energy: -97.237 Base-Backbone interact. energy: 1.844 local terms energy: -126.162170 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -182.322935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.322935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.322935 (E_RNA) where: Base-Base interactions energy: -74.998 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.246 local terms energy: -107.078493 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -11.065 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -225.643949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.643949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.643949 (E_RNA) where: Base-Base interactions energy: -121.874 where: short stacking energy: -51.462 Base-Backbone interact. energy: 1.744 local terms energy: -105.513875 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -544.271707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.271707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271707 (E_RNA) where: Base-Base interactions energy: -349.359 where: short stacking energy: -177.527 Base-Backbone interact. energy: -0.007 local terms energy: -194.905986 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -519.643462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.643462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643462 (E_RNA) where: Base-Base interactions energy: -339.176 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.003 local terms energy: -180.464675 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -474.124902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.124902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.124902 (E_RNA) where: Base-Base interactions energy: -308.101 where: short stacking energy: -136.742 Base-Backbone interact. energy: -1.578 local terms energy: -164.446804 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -431.359755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.359755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.359755 (E_RNA) where: Base-Base interactions energy: -276.200 where: short stacking energy: -130.652 Base-Backbone interact. energy: -2.872 local terms energy: -152.287752 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -415.459897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.459897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.459897 (E_RNA) where: Base-Base interactions energy: -251.505 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.467 local terms energy: -163.488137 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -43.067 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -375.458119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.458119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.458119 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -110.843 Base-Backbone interact. energy: -0.717 local terms energy: -139.858431 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -25.901 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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -354.902248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.902248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.902248 (E_RNA) where: Base-Base interactions energy: -212.652 where: short stacking energy: -101.617 Base-Backbone interact. energy: -0.657 local terms energy: -141.593496 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -307.838805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.838805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.838805 (E_RNA) where: Base-Base interactions energy: -187.544 where: short stacking energy: -87.725 Base-Backbone interact. energy: -0.941 local terms energy: -119.353730 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -12.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -175.705657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.705657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.705657 (E_RNA) where: Base-Base interactions energy: -76.155 where: short stacking energy: -47.840 Base-Backbone interact. energy: 1.285 local terms energy: -100.835484 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -152.458706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.458706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.458706 (E_RNA) where: Base-Base interactions energy: -55.894 where: short stacking energy: -55.894 Base-Backbone interact. energy: -0.300 local terms energy: -96.265014 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -551.472137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472137 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -185.914 Base-Backbone interact. energy: -0.118 local terms energy: -193.474351 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -58.691 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -496.576299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.576299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576299 (E_RNA) where: Base-Base interactions energy: -318.755 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.721 local terms energy: -177.100297 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -496.382571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.382571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.382571 (E_RNA) where: Base-Base interactions energy: -334.525 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.587 local terms energy: -161.270224 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -420.842927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.842927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.842927 (E_RNA) where: Base-Base interactions energy: -260.539 where: short stacking energy: -137.489 Base-Backbone interact. energy: 0.389 local terms energy: -160.692532 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -416.762507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.762507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.762507 (E_RNA) where: Base-Base interactions energy: -265.103 where: short stacking energy: -128.897 Base-Backbone interact. energy: -1.610 local terms energy: -150.050232 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -353.627394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.627394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.627394 (E_RNA) where: Base-Base interactions energy: -222.970 where: short stacking energy: -100.090 Base-Backbone interact. energy: 0.724 local terms energy: -131.381388 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -390.176609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.176609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.176609 (E_RNA) where: Base-Base interactions energy: -248.116 where: short stacking energy: -114.505 Base-Backbone interact. energy: 0.104 local terms energy: -142.164104 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -328.849388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.849388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.849388 (E_RNA) where: Base-Base interactions energy: -192.244 where: short stacking energy: -88.703 Base-Backbone interact. energy: 1.056 local terms energy: -137.661173 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -157.007482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.007482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.007482 (E_RNA) where: Base-Base interactions energy: -57.000 where: short stacking energy: -42.933 Base-Backbone interact. energy: 1.517 local terms energy: -101.524119 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -145.584272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.584272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.584272 (E_RNA) where: Base-Base interactions energy: -55.307 where: short stacking energy: -49.546 Base-Backbone interact. energy: 0.351 local terms energy: -90.628321 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.730 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: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -530.932097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.932097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.932097 (E_RNA) where: Base-Base interactions energy: -350.821 where: short stacking energy: -181.358 Base-Backbone interact. energy: -0.040 local terms energy: -180.070978 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -53.608 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -496.520037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.520037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.520037 (E_RNA) where: Base-Base interactions energy: -324.526 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.638 local terms energy: -171.355741 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -496.748103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.748103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.748103 (E_RNA) where: Base-Base interactions energy: -316.171 where: short stacking energy: -146.398 Base-Backbone interact. energy: -1.243 local terms energy: -179.334786 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -410.887098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.887098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.887098 (E_RNA) where: Base-Base interactions energy: -273.589 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.014 local terms energy: -137.283435 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -424.429586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.429586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.429586 (E_RNA) where: Base-Base interactions energy: -274.246 where: short stacking energy: -121.683 Base-Backbone interact. energy: 0.204 local terms energy: -150.388101 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -37.877 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -363.250831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.250831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.250831 (E_RNA) where: Base-Base interactions energy: -237.004 where: short stacking energy: -105.832 Base-Backbone interact. energy: -0.141 local terms energy: -126.106573 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -21.342 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -393.707107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.707107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.707107 (E_RNA) where: Base-Base interactions energy: -245.281 where: short stacking energy: -113.908 Base-Backbone interact. energy: 0.200 local terms energy: -148.626221 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -311.155035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.155035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.155035 (E_RNA) where: Base-Base interactions energy: -200.574 where: short stacking energy: -91.042 Base-Backbone interact. energy: -0.322 local terms energy: -110.259313 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -15.707 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -156.426599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.426599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.426599 (E_RNA) where: Base-Base interactions energy: -81.839 where: short stacking energy: -54.941 Base-Backbone interact. energy: -1.874 local terms energy: -72.713371 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: 5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -159.741226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.741226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.741226 (E_RNA) where: Base-Base interactions energy: -82.248 where: short stacking energy: -56.681 Base-Backbone interact. energy: -0.968 local terms energy: -76.524766 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -6.498 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -532.201506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.201506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.201506 (E_RNA) where: Base-Base interactions energy: -347.599 where: short stacking energy: -176.092 Base-Backbone interact. energy: -1.062 local terms energy: -183.540842 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -501.837719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.837719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.837719 (E_RNA) where: Base-Base interactions energy: -324.782 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.099 local terms energy: -176.956928 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -482.538042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.538042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.538042 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.127 local terms energy: -162.350662 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -439.057258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.057258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.057258 (E_RNA) where: Base-Base interactions energy: -267.720 where: short stacking energy: -126.302 Base-Backbone interact. energy: -1.024 local terms energy: -170.313070 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -378.283031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.283031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.283031 (E_RNA) where: Base-Base interactions energy: -237.662 where: short stacking energy: -112.884 Base-Backbone interact. energy: -0.724 local terms energy: -139.896670 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -26.837 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -373.385771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.385771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.385771 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -120.055 Base-Backbone interact. energy: 0.831 local terms energy: -138.128837 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -34.231 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -383.653095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.653095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.653095 (E_RNA) where: Base-Base interactions energy: -245.614 where: short stacking energy: -98.016 Base-Backbone interact. energy: -0.213 local terms energy: -137.825905 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -309.180029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.180029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.180029 (E_RNA) where: Base-Base interactions energy: -196.608 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.571 local terms energy: -112.001202 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -173.856888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.856888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.856888 (E_RNA) where: Base-Base interactions energy: -71.568 where: short stacking energy: -58.585 Base-Backbone interact. energy: -1.910 local terms energy: -100.378380 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -167.940398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.940398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.940398 (E_RNA) where: Base-Base interactions energy: -65.191 where: short stacking energy: -48.802 Base-Backbone interact. energy: -0.681 local terms energy: -102.068777 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -10.144 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: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -542.300026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.300026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300026 (E_RNA) where: Base-Base interactions energy: -351.912 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.062 local terms energy: -190.325191 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -505.269839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.269839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.269839 (E_RNA) where: Base-Base interactions energy: -332.371 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.420 local terms energy: -172.478372 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -483.021534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.021534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.021534 (E_RNA) where: Base-Base interactions energy: -321.289 where: short stacking energy: -134.867 Base-Backbone interact. energy: -2.598 local terms energy: -159.134776 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -433.062054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.062054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.062054 (E_RNA) where: Base-Base interactions energy: -263.832 where: short stacking energy: -118.807 Base-Backbone interact. energy: -1.234 local terms energy: -167.996791 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -35.184 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -401.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.706621 (E_RNA) where: Base-Base interactions energy: -258.962 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.315 local terms energy: -142.430318 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -384.000036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.000036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.000036 (E_RNA) where: Base-Base interactions energy: -240.923 where: short stacking energy: -100.952 Base-Backbone interact. energy: -0.392 local terms energy: -142.685805 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -29.118 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -401.019718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.019718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.019718 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.609 local terms energy: -152.598829 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -34.293 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -314.574433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.574433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.574433 (E_RNA) where: Base-Base interactions energy: -192.064 where: short stacking energy: -93.737 Base-Backbone interact. energy: -0.411 local terms energy: -122.099458 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -18.347 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: 84 Temperature: 1.300000 Total energy: -154.371078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.371078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.371078 (E_RNA) where: Base-Base interactions energy: -52.234 where: short stacking energy: -48.849 Base-Backbone interact. energy: -1.624 local terms energy: -100.512514 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: 9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -158.413454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.413454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.413454 (E_RNA) where: Base-Base interactions energy: -68.312 where: short stacking energy: -33.605 Base-Backbone interact. energy: -0.251 local terms energy: -89.850434 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: 10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -534.582639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.582639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.582639 (E_RNA) where: Base-Base interactions energy: -346.138 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.004 local terms energy: -188.440380 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -508.033892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.033892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.033892 (E_RNA) where: Base-Base interactions energy: -342.127 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.637 local terms energy: -165.269726 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -42.051 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -484.556811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.556811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.556811 (E_RNA) where: Base-Base interactions energy: -325.741 where: short stacking energy: -136.586 Base-Backbone interact. energy: -0.333 local terms energy: -158.482677 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -403.110751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.110751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.110751 (E_RNA) where: Base-Base interactions energy: -242.456 where: short stacking energy: -111.403 Base-Backbone interact. energy: -1.019 local terms energy: -159.636094 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -415.659443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.659443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.659443 (E_RNA) where: Base-Base interactions energy: -260.887 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.265 local terms energy: -154.507220 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -365.317571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.317571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.317571 (E_RNA) where: Base-Base interactions energy: -230.397 where: short stacking energy: -112.359 Base-Backbone interact. energy: 1.383 local terms energy: -136.303718 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -418.304744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.304744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.304744 (E_RNA) where: Base-Base interactions energy: -266.883 where: short stacking energy: -130.364 Base-Backbone interact. energy: -0.841 local terms energy: -150.581267 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -293.054388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.054388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.054388 (E_RNA) where: Base-Base interactions energy: -169.815 where: short stacking energy: -78.268 Base-Backbone interact. energy: -1.051 local terms energy: -122.188194 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -13.610 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -181.160364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.160364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.160364 (E_RNA) where: Base-Base interactions energy: -63.581 where: short stacking energy: -46.977 Base-Backbone interact. energy: -0.457 local terms energy: -117.121826 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -147.268253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.268253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.268253 (E_RNA) where: Base-Base interactions energy: -39.084 where: short stacking energy: -30.917 Base-Backbone interact. energy: -0.727 local terms energy: -107.457141 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -1.009 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: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -533.458387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.458387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458387 (E_RNA) where: Base-Base interactions energy: -339.618 where: short stacking energy: -169.426 Base-Backbone interact. energy: -1.192 local terms energy: -192.648866 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -55.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -522.727354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.727354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.727354 (E_RNA) where: Base-Base interactions energy: -340.269 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.693 local terms energy: -181.765766 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -480.778508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.778508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.778508 (E_RNA) where: Base-Base interactions energy: -315.348 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.520 local terms energy: -164.910333 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -30.721 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -423.176635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.176635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.176635 (E_RNA) where: Base-Base interactions energy: -270.759 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.394 local terms energy: -152.024036 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -417.721843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.721843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.721843 (E_RNA) where: Base-Base interactions energy: -271.254 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.872 local terms energy: -145.595896 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -35.831 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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -358.095160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.095160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.095160 (E_RNA) where: Base-Base interactions energy: -223.774 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.646 local terms energy: -133.675615 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -331.528046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.528046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.528046 (E_RNA) where: Base-Base interactions energy: -194.118 where: short stacking energy: -98.743 Base-Backbone interact. energy: -0.860 local terms energy: -136.549921 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -21.131 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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -355.144142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.144142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.144142 (E_RNA) where: Base-Base interactions energy: -215.254 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.932 local terms energy: -138.957985 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -27.951 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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -195.945718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.945718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.945718 (E_RNA) where: Base-Base interactions energy: -93.144 where: short stacking energy: -51.051 Base-Backbone interact. energy: -1.186 local terms energy: -101.615993 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -9.997 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -164.448154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.448154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.448154 (E_RNA) where: Base-Base interactions energy: -64.993 where: short stacking energy: -61.277 Base-Backbone interact. energy: 1.267 local terms energy: -100.722522 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -1.313 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -544.051650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.051650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.051650 (E_RNA) where: Base-Base interactions energy: -356.095 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.839 local terms energy: -187.117413 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -53.416 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -508.370090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.370090 (E_RNA) where: Base-Base interactions energy: -339.613 where: short stacking energy: -157.604 Base-Backbone interact. energy: 1.017 local terms energy: -169.774346 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -42.854 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: 87 Temperature: 1.000000 Total energy: -470.805128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.805128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.805128 (E_RNA) where: Base-Base interactions energy: -316.659 where: short stacking energy: -133.753 Base-Backbone interact. energy: -1.100 local terms energy: -153.045773 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -438.188575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.188575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.188575 (E_RNA) where: Base-Base interactions energy: -286.695 where: short stacking energy: -122.908 Base-Backbone interact. energy: -1.113 local terms energy: -150.380502 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -32.148 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -386.495527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.495527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.495527 (E_RNA) where: Base-Base interactions energy: -243.907 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.470 local terms energy: -142.118305 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -365.898244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.898244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.898244 (E_RNA) where: Base-Base interactions energy: -233.458 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.213 local terms energy: -132.227391 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -20.453 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -325.142986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.142986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.142986 (E_RNA) where: Base-Base interactions energy: -194.447 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.358 local terms energy: -130.338410 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -22.500 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: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -344.066895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.066895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.066895 (E_RNA) where: Base-Base interactions energy: -218.371 where: short stacking energy: -99.432 Base-Backbone interact. energy: 0.130 local terms energy: -125.826391 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -24.041 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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -205.694773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.694773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.694773 (E_RNA) where: Base-Base interactions energy: -100.390 where: short stacking energy: -61.165 Base-Backbone interact. energy: 0.459 local terms energy: -105.763319 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -157.663340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.663340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.663340 (E_RNA) where: Base-Base interactions energy: -64.814 where: short stacking energy: -51.099 Base-Backbone interact. energy: -0.452 local terms energy: -92.397503 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -528.256394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.256394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.256394 (E_RNA) where: Base-Base interactions energy: -348.564 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.842 local terms energy: -178.850322 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -53.840 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -507.707225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.707225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.707225 (E_RNA) where: Base-Base interactions energy: -324.524 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.421 local terms energy: -182.761778 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -447.639523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.639523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.639523 (E_RNA) where: Base-Base interactions energy: -291.201 where: short stacking energy: -126.165 Base-Backbone interact. energy: 1.269 local terms energy: -157.707644 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -34.485 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: 88 Temperature: 1.050000 Total energy: -465.640241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.640241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.640241 (E_RNA) where: Base-Base interactions energy: -305.179 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.545 local terms energy: -159.916142 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -391.229625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.229625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.229625 (E_RNA) where: Base-Base interactions energy: -244.364 where: short stacking energy: -112.961 Base-Backbone interact. energy: -0.463 local terms energy: -146.402499 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -376.358922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.358922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.358922 (E_RNA) where: Base-Base interactions energy: -232.644 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.715 local terms energy: -142.999492 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -376.923306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.923306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.923306 (E_RNA) where: Base-Base interactions energy: -246.479 where: short stacking energy: -119.490 Base-Backbone interact. energy: 1.293 local terms energy: -131.737452 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -26.733 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: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -317.802780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.802780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.802780 (E_RNA) where: Base-Base interactions energy: -174.785 where: short stacking energy: -85.800 Base-Backbone interact. energy: 0.093 local terms energy: -143.110824 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -203.050546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.050546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.050546 (E_RNA) where: Base-Base interactions energy: -101.360 where: short stacking energy: -60.931 Base-Backbone interact. energy: -0.248 local terms energy: -101.442854 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -12.638 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -160.252052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.252052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.252052 (E_RNA) where: Base-Base interactions energy: -60.975 where: short stacking energy: -32.841 Base-Backbone interact. energy: -1.393 local terms energy: -97.883967 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: 2.091 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -524.913358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.913358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.913358 (E_RNA) where: Base-Base interactions energy: -348.792 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.262 local terms energy: -175.858811 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -45.180 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: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -519.578294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.578294 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -178.746 Base-Backbone interact. energy: -0.130 local terms energy: -176.223290 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -442.786736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.786736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.786736 (E_RNA) where: Base-Base interactions energy: -283.667 where: short stacking energy: -124.869 Base-Backbone interact. energy: -0.374 local terms energy: -158.745722 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -32.319 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: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -462.958467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.958467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.958467 (E_RNA) where: Base-Base interactions energy: -310.086 where: short stacking energy: -139.272 Base-Backbone interact. energy: -0.142 local terms energy: -152.729925 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -431.362653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.362653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.362653 (E_RNA) where: Base-Base interactions energy: -279.206 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.410 local terms energy: -151.745993 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -368.582734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.582734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.582734 (E_RNA) where: Base-Base interactions energy: -222.408 where: short stacking energy: -105.758 Base-Backbone interact. energy: -0.603 local terms energy: -145.571843 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -363.845940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.845940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.845940 (E_RNA) where: Base-Base interactions energy: -230.410 where: short stacking energy: -120.356 Base-Backbone interact. energy: -1.348 local terms energy: -132.088415 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -301.327382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.327382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.327382 (E_RNA) where: Base-Base interactions energy: -174.619 where: short stacking energy: -89.054 Base-Backbone interact. energy: 0.066 local terms energy: -126.773924 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -163.829832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.829832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.829832 (E_RNA) where: Base-Base interactions energy: -60.459 where: short stacking energy: -45.472 Base-Backbone interact. energy: 0.936 local terms energy: -104.306437 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -167.994303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.994303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.994303 (E_RNA) where: Base-Base interactions energy: -63.275 where: short stacking energy: -61.074 Base-Backbone interact. energy: -0.294 local terms energy: -104.425135 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -533.549508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.549508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.549508 (E_RNA) where: Base-Base interactions energy: -340.007 where: short stacking energy: -178.476 Base-Backbone interact. energy: -0.015 local terms energy: -193.527072 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -505.392645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.392645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.392645 (E_RNA) where: Base-Base interactions energy: -340.928 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.471 local terms energy: -163.993728 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -479.164184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.164184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.164184 (E_RNA) where: Base-Base interactions energy: -315.199 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.129 local terms energy: -163.836046 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -433.158740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.158740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.158740 (E_RNA) where: Base-Base interactions energy: -279.380 where: short stacking energy: -121.036 Base-Backbone interact. energy: 0.421 local terms energy: -154.199875 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -31.825 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -422.551854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.551854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.551854 (E_RNA) where: Base-Base interactions energy: -273.881 where: short stacking energy: -141.028 Base-Backbone interact. energy: -1.090 local terms energy: -147.581572 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -42.042 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -406.144091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.144091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.144091 (E_RNA) where: Base-Base interactions energy: -270.191 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.148 local terms energy: -135.805041 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -309.165820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.165820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.165820 (E_RNA) where: Base-Base interactions energy: -181.297 where: short stacking energy: -97.334 Base-Backbone interact. energy: -0.458 local terms energy: -127.411094 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.837 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -334.628517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.628517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.628517 (E_RNA) where: Base-Base interactions energy: -208.357 where: short stacking energy: -94.418 Base-Backbone interact. energy: -0.282 local terms energy: -125.989025 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -166.022428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.022428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.022428 (E_RNA) where: Base-Base interactions energy: -63.179 where: short stacking energy: -50.218 Base-Backbone interact. energy: -0.287 local terms energy: -102.557022 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -0.190 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: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -167.776333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.776333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.776333 (E_RNA) where: Base-Base interactions energy: -75.646 where: short stacking energy: -53.153 Base-Backbone interact. energy: 1.286 local terms energy: -93.416643 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -527.344929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.344929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.344929 (E_RNA) where: Base-Base interactions energy: -344.752 where: short stacking energy: -179.967 Base-Backbone interact. energy: -0.253 local terms energy: -182.339521 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -54.965 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -496.727305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.727305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.727305 (E_RNA) where: Base-Base interactions energy: -318.696 where: short stacking energy: -146.313 Base-Backbone interact. energy: -2.266 local terms energy: -175.764968 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -505.937143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.937143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.937143 (E_RNA) where: Base-Base interactions energy: -342.419 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.445 local terms energy: -163.073710 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -45.935 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: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -422.600826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.600826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.600826 (E_RNA) where: Base-Base interactions energy: -262.561 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.185 local terms energy: -159.855369 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -423.863711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.863711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.863711 (E_RNA) where: Base-Base interactions energy: -273.100 where: short stacking energy: -122.409 Base-Backbone interact. energy: -1.280 local terms energy: -149.483757 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -35.490 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -410.487393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.487393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.487393 (E_RNA) where: Base-Base interactions energy: -271.085 where: short stacking energy: -124.825 Base-Backbone interact. energy: -0.539 local terms energy: -138.863576 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -313.816078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.816078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.816078 (E_RNA) where: Base-Base interactions energy: -188.890 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.179 local terms energy: -124.747041 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -361.259198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.259198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.259198 (E_RNA) where: Base-Base interactions energy: -227.478 where: short stacking energy: -89.237 Base-Backbone interact. energy: -2.249 local terms energy: -131.532575 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -172.421242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.421242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.421242 (E_RNA) where: Base-Base interactions energy: -59.323 where: short stacking energy: -53.755 Base-Backbone interact. energy: -0.976 local terms energy: -112.121775 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -153.844263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.844263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.844263 (E_RNA) where: Base-Base interactions energy: -53.016 where: short stacking energy: -43.703 Base-Backbone interact. energy: 0.631 local terms energy: -101.459075 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: 2.644 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: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -507.069829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.069829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.069829 (E_RNA) where: Base-Base interactions energy: -333.221 where: short stacking energy: -146.012 Base-Backbone interact. energy: -1.271 local terms energy: -172.577417 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -40.737 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -498.345996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.345996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.345996 (E_RNA) where: Base-Base interactions energy: -315.265 where: short stacking energy: -160.479 Base-Backbone interact. energy: 0.108 local terms energy: -183.188605 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -493.784312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.784312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.784312 (E_RNA) where: Base-Base interactions energy: -331.881 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.198 local terms energy: -161.706110 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -430.802836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.802836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.802836 (E_RNA) where: Base-Base interactions energy: -281.806 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.736 local terms energy: -148.261746 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -36.365 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -436.862620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.862620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.862620 (E_RNA) where: Base-Base interactions energy: -292.451 where: short stacking energy: -124.842 Base-Backbone interact. energy: -1.515 local terms energy: -142.896699 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -428.649736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.649736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.649736 (E_RNA) where: Base-Base interactions energy: -289.149 where: short stacking energy: -125.743 Base-Backbone interact. energy: -0.550 local terms energy: -138.950876 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -32.520 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: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -369.186030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.186030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.186030 (E_RNA) where: Base-Base interactions energy: -235.179 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.621 local terms energy: -133.385813 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -25.524 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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -323.217124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.217124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.217124 (E_RNA) where: Base-Base interactions energy: -183.645 where: short stacking energy: -94.822 Base-Backbone interact. energy: -0.713 local terms energy: -138.859367 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -165.173487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.173487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.173487 (E_RNA) where: Base-Base interactions energy: -51.120 where: short stacking energy: -48.467 Base-Backbone interact. energy: -0.727 local terms energy: -113.326288 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -151.698901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.698901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.698901 (E_RNA) where: Base-Base interactions energy: -63.902 where: short stacking energy: -49.789 Base-Backbone interact. energy: 0.672 local terms energy: -88.468508 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -486.892860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.892860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.892860 (E_RNA) where: Base-Base interactions energy: -330.102 where: short stacking energy: -147.161 Base-Backbone interact. energy: -1.342 local terms energy: -155.448799 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -517.329212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.329212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.329212 (E_RNA) where: Base-Base interactions energy: -339.423 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.077 local terms energy: -177.829155 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.038 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: 93 Temperature: 1.000000 Total energy: -491.221911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.221911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.221911 (E_RNA) where: Base-Base interactions energy: -318.401 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.456 local terms energy: -172.365599 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -50.802 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -470.101108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.101108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.101108 (E_RNA) where: Base-Base interactions energy: -309.180 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.181 local terms energy: -160.739317 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -38.756 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -414.049814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.049814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.049814 (E_RNA) where: Base-Base interactions energy: -254.462 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.304 local terms energy: -159.283339 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -35.074 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -371.992068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.992068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.992068 (E_RNA) where: Base-Base interactions energy: -236.505 where: short stacking energy: -110.656 Base-Backbone interact. energy: 0.079 local terms energy: -135.566345 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -387.671726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.671726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.671726 (E_RNA) where: Base-Base interactions energy: -240.200 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.074 local terms energy: -147.398199 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -260.510185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.510185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.510185 (E_RNA) where: Base-Base interactions energy: -152.374 where: short stacking energy: -85.184 Base-Backbone interact. energy: 0.351 local terms energy: -108.486620 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -166.219683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.219683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.219683 (E_RNA) where: Base-Base interactions energy: -53.743 where: short stacking energy: -43.849 Base-Backbone interact. energy: -0.866 local terms energy: -111.610583 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -154.434466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.434466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.434466 (E_RNA) where: Base-Base interactions energy: -61.052 where: short stacking energy: -44.868 Base-Backbone interact. energy: -0.529 local terms energy: -92.852923 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -5.965 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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -499.565847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.565847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.565847 (E_RNA) where: Base-Base interactions energy: -331.520 where: short stacking energy: -151.774 Base-Backbone interact. energy: -1.045 local terms energy: -167.000699 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -39.064 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -481.248272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.248272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.248272 (E_RNA) where: Base-Base interactions energy: -320.698 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.773 local terms energy: -159.776621 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -45.229 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -492.413544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.413544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.413544 (E_RNA) where: Base-Base interactions energy: -312.534 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.050 local terms energy: -179.829833 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -442.362219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.362219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.362219 (E_RNA) where: Base-Base interactions energy: -289.087 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.867 local terms energy: -152.408687 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -413.339340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.339340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.339340 (E_RNA) where: Base-Base interactions energy: -268.232 where: short stacking energy: -124.416 Base-Backbone interact. energy: 0.908 local terms energy: -146.015171 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -400.908961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.908961 (E_RNA) where: Base-Base interactions energy: -244.294 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.091 local terms energy: -156.524140 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -357.727094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.727094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.727094 (E_RNA) where: Base-Base interactions energy: -217.737 where: short stacking energy: -101.254 Base-Backbone interact. energy: -0.106 local terms energy: -139.884717 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -277.678706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.678706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.678706 (E_RNA) where: Base-Base interactions energy: -152.717 where: short stacking energy: -73.043 Base-Backbone interact. energy: -0.717 local terms energy: -124.245091 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -196.985512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.985512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.985512 (E_RNA) where: Base-Base interactions energy: -87.497 where: short stacking energy: -39.702 Base-Backbone interact. energy: 0.042 local terms energy: -109.530675 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -226.921051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.921051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.921051 (E_RNA) where: Base-Base interactions energy: -117.494 where: short stacking energy: -55.595 Base-Backbone interact. energy: -0.446 local terms energy: -108.980831 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: 1.002 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -514.891548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.891548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.891548 (E_RNA) where: Base-Base interactions energy: -341.241 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.424 local terms energy: -173.226911 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -486.439027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.439027 (E_RNA) where: Base-Base interactions energy: -307.030 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.908 local terms energy: -178.501447 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -47.589 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: 95 Temperature: 1.000000 Total energy: -490.861503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.861503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.861503 (E_RNA) where: Base-Base interactions energy: -310.303 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.428 local terms energy: -180.130347 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -49.793 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -440.363890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.363890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.363890 (E_RNA) where: Base-Base interactions energy: -278.777 where: short stacking energy: -117.547 Base-Backbone interact. energy: -0.330 local terms energy: -161.256348 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -413.424063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.424063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.424063 (E_RNA) where: Base-Base interactions energy: -266.834 where: short stacking energy: -124.125 Base-Backbone interact. energy: -0.564 local terms energy: -146.025808 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -396.070770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.070770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070770 (E_RNA) where: Base-Base interactions energy: -252.969 where: short stacking energy: -109.026 Base-Backbone interact. energy: 1.878 local terms energy: -144.979825 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -359.623420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.623420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.623420 (E_RNA) where: Base-Base interactions energy: -218.740 where: short stacking energy: -106.583 Base-Backbone interact. energy: -0.121 local terms energy: -140.763084 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -285.345882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.345882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.345882 (E_RNA) where: Base-Base interactions energy: -171.155 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.577 local terms energy: -113.614134 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -217.427589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.427589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.427589 (E_RNA) where: Base-Base interactions energy: -96.559 where: short stacking energy: -53.909 Base-Backbone interact. energy: -0.424 local terms energy: -120.444209 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -218.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.068761 (E_RNA) where: Base-Base interactions energy: -119.462 where: short stacking energy: -57.924 Base-Backbone interact. energy: -0.934 local terms energy: -97.672541 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: 2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -503.756652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.756652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.756652 (E_RNA) where: Base-Base interactions energy: -324.446 where: short stacking energy: -160.966 Base-Backbone interact. energy: -2.388 local terms energy: -176.922668 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -53.286 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -511.447856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.447856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.447856 (E_RNA) where: Base-Base interactions energy: -336.594 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.211 local terms energy: -174.643136 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -496.208652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.208652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.208652 (E_RNA) where: Base-Base interactions energy: -326.718 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.014 local terms energy: -169.477276 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -474.978611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.978611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.978611 (E_RNA) where: Base-Base interactions energy: -310.856 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.637 local terms energy: -163.485356 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -427.022207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.022207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.022207 (E_RNA) where: Base-Base interactions energy: -278.422 where: short stacking energy: -133.574 Base-Backbone interact. energy: 2.286 local terms energy: -150.885547 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -377.804232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.804232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.804232 (E_RNA) where: Base-Base interactions energy: -236.285 where: short stacking energy: -105.958 Base-Backbone interact. energy: -0.548 local terms energy: -140.971159 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -384.328165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.328165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.328165 (E_RNA) where: Base-Base interactions energy: -241.546 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.806 local terms energy: -141.975761 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -261.543463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.543463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.543463 (E_RNA) where: Base-Base interactions energy: -144.849 where: short stacking energy: -77.121 Base-Backbone interact. energy: -0.460 local terms energy: -116.234128 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -14.236 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: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -281.943168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.943168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.943168 (E_RNA) where: Base-Base interactions energy: -175.542 where: short stacking energy: -75.698 Base-Backbone interact. energy: 2.857 local terms energy: -109.258707 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -9.456 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -207.720839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.720839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.720839 (E_RNA) where: Base-Base interactions energy: -104.168 where: short stacking energy: -50.136 Base-Backbone interact. energy: 0.610 local terms energy: -104.162728 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -511.469039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.469039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.469039 (E_RNA) where: Base-Base interactions energy: -337.903 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.507 local terms energy: -173.059726 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -522.994937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.994937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.994937 (E_RNA) where: Base-Base interactions energy: -339.604 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.099 local terms energy: -183.292593 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -491.824095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.824095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.824095 (E_RNA) where: Base-Base interactions energy: -314.258 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.203 local terms energy: -177.363666 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -467.190985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.190985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.190985 (E_RNA) where: Base-Base interactions energy: -302.750 where: short stacking energy: -128.780 Base-Backbone interact. energy: -1.159 local terms energy: -163.282649 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -433.775860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.775860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.775860 (E_RNA) where: Base-Base interactions energy: -270.719 where: short stacking energy: -138.129 Base-Backbone interact. energy: -1.061 local terms energy: -161.996298 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -36.861 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -376.459835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.459835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.459835 (E_RNA) where: Base-Base interactions energy: -246.351 where: short stacking energy: -102.670 Base-Backbone interact. energy: -1.348 local terms energy: -128.760260 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -363.228107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.228107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.228107 (E_RNA) where: Base-Base interactions energy: -223.002 where: short stacking energy: -109.011 Base-Backbone interact. energy: -0.542 local terms energy: -139.684655 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -20.698 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: 97 Temperature: 1.250000 Total energy: -281.587604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.587604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.587604 (E_RNA) where: Base-Base interactions energy: -163.078 where: short stacking energy: -78.860 Base-Backbone interact. energy: 1.098 local terms energy: -119.608215 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -24.462 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -242.302582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.302582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.302582 (E_RNA) where: Base-Base interactions energy: -135.034 where: short stacking energy: -66.955 Base-Backbone interact. energy: -0.435 local terms energy: -106.834010 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -15.779 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -186.955984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.955984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.955984 (E_RNA) where: Base-Base interactions energy: -76.479 where: short stacking energy: -37.742 Base-Backbone interact. energy: 0.054 local terms energy: -110.530824 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: 1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -527.419668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.419668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.419668 (E_RNA) where: Base-Base interactions energy: -351.203 where: short stacking energy: -162.740 Base-Backbone interact. energy: 0.651 local terms energy: -176.867048 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -504.806441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806441 (E_RNA) where: Base-Base interactions energy: -321.602 where: short stacking energy: -148.945 Base-Backbone interact. energy: -1.413 local terms energy: -181.791832 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -499.275512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.275512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.275512 (E_RNA) where: Base-Base interactions energy: -324.364 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.412 local terms energy: -174.499010 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.335 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -426.724567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.724567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.724567 (E_RNA) where: Base-Base interactions energy: -269.115 where: short stacking energy: -114.661 Base-Backbone interact. energy: 2.388 local terms energy: -159.997498 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -407.476220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.476220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.476220 (E_RNA) where: Base-Base interactions energy: -266.169 where: short stacking energy: -119.779 Base-Backbone interact. energy: 0.265 local terms energy: -141.572285 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -37.632 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -401.961991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.961991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.961991 (E_RNA) where: Base-Base interactions energy: -247.873 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.983 local terms energy: -153.106494 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -391.927316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.927316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.927316 (E_RNA) where: Base-Base interactions energy: -251.787 where: short stacking energy: -108.681 Base-Backbone interact. energy: -0.182 local terms energy: -139.957375 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -320.588023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.588023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.588023 (E_RNA) where: Base-Base interactions energy: -189.944 where: short stacking energy: -97.747 Base-Backbone interact. energy: 3.261 local terms energy: -133.904884 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -157.390802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.390802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.390802 (E_RNA) where: Base-Base interactions energy: -47.119 where: short stacking energy: -35.888 Base-Backbone interact. energy: 0.323 local terms energy: -110.594528 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: 2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -231.501072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.501072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.501072 (E_RNA) where: Base-Base interactions energy: -127.651 where: short stacking energy: -61.377 Base-Backbone interact. energy: -1.510 local terms energy: -102.340403 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -13.873 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -534.829121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.829121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829121 (E_RNA) where: Base-Base interactions energy: -357.643 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.155 local terms energy: -177.031617 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -508.354699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.354699 (E_RNA) where: Base-Base interactions energy: -327.388 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.170 local terms energy: -180.796242 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -53.496 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -473.262178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.262178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.262178 (E_RNA) where: Base-Base interactions energy: -302.105 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.310 local terms energy: -170.847856 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -443.832646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.832646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.832646 (E_RNA) where: Base-Base interactions energy: -300.385 where: short stacking energy: -126.152 Base-Backbone interact. energy: 0.108 local terms energy: -143.556356 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -420.954673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.954673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.954673 (E_RNA) where: Base-Base interactions energy: -277.544 where: short stacking energy: -127.988 Base-Backbone interact. energy: -0.280 local terms energy: -143.130598 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -388.188715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.188715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.188715 (E_RNA) where: Base-Base interactions energy: -235.573 where: short stacking energy: -115.368 Base-Backbone interact. energy: -1.519 local terms energy: -151.096425 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -33.249 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -388.577575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.577575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.577575 (E_RNA) where: Base-Base interactions energy: -255.339 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.371 local terms energy: -132.866975 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -21.870 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -293.073926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.073926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.073926 (E_RNA) where: Base-Base interactions energy: -174.581 where: short stacking energy: -92.324 Base-Backbone interact. energy: -0.263 local terms energy: -118.229084 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -150.360523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.360523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.360523 (E_RNA) where: Base-Base interactions energy: -43.925 where: short stacking energy: -37.611 Base-Backbone interact. energy: -0.930 local terms energy: -105.505519 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -264.575503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.575503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.575503 (E_RNA) where: Base-Base interactions energy: -147.209 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.948 local terms energy: -116.418725 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -528.466820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.466820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.466820 (E_RNA) where: Base-Base interactions energy: -344.393 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.524 local terms energy: -183.549423 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -523.467896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.467896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.467896 (E_RNA) where: Base-Base interactions energy: -343.139 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.696 local terms energy: -179.633206 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -448.237256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.237256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.237256 (E_RNA) where: Base-Base interactions energy: -293.419 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.793 local terms energy: -154.024932 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -33.485 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: 100 Temperature: 1.050000 Total energy: -463.300625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.300625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.300625 (E_RNA) where: Base-Base interactions energy: -297.560 where: short stacking energy: -124.090 Base-Backbone interact. energy: 0.393 local terms energy: -166.133404 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -398.260700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.260700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.260700 (E_RNA) where: Base-Base interactions energy: -264.305 where: short stacking energy: -112.187 Base-Backbone interact. energy: 0.810 local terms energy: -134.766034 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -20.941 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: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -407.099336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.099336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.099336 (E_RNA) where: Base-Base interactions energy: -264.637 where: short stacking energy: -109.762 Base-Backbone interact. energy: -0.220 local terms energy: -142.241713 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -409.613583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.613583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.613583 (E_RNA) where: Base-Base interactions energy: -274.997 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.219 local terms energy: -134.397895 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -27.589 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -301.953034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.953034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.953034 (E_RNA) where: Base-Base interactions energy: -173.826 where: short stacking energy: -88.151 Base-Backbone interact. energy: -0.653 local terms energy: -127.473654 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -280.498587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.498587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.498587 (E_RNA) where: Base-Base interactions energy: -162.979 where: short stacking energy: -74.726 Base-Backbone interact. energy: -1.105 local terms energy: -116.414650 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -12.983 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -164.912465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.912465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.912465 (E_RNA) where: Base-Base interactions energy: -54.509 where: short stacking energy: -52.975 Base-Backbone interact. energy: -0.215 local terms energy: -110.188093 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -533.690866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.690866 (E_RNA) where: Base-Base interactions energy: -342.495 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.204 local terms energy: -190.991697 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -473.184304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.184304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.184304 (E_RNA) where: Base-Base interactions energy: -301.536 where: short stacking energy: -143.816 Base-Backbone interact. energy: -0.432 local terms energy: -171.217130 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -497.173827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.173827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.173827 (E_RNA) where: Base-Base interactions energy: -326.058 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.426 local terms energy: -170.689394 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -452.126946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.126946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.126946 (E_RNA) where: Base-Base interactions energy: -292.296 where: short stacking energy: -132.418 Base-Backbone interact. energy: 1.656 local terms energy: -161.487040 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -427.915254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.915254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.915254 (E_RNA) where: Base-Base interactions energy: -274.506 where: short stacking energy: -133.564 Base-Backbone interact. energy: 0.842 local terms energy: -154.251995 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -39.383 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -404.317163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.317163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.317163 (E_RNA) where: Base-Base interactions energy: -258.614 where: short stacking energy: -114.258 Base-Backbone interact. energy: -1.637 local terms energy: -144.066401 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -393.018797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.018797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.018797 (E_RNA) where: Base-Base interactions energy: -258.948 where: short stacking energy: -126.193 Base-Backbone interact. energy: -0.035 local terms energy: -134.035355 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -33.419 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -303.372869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.372869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.372869 (E_RNA) where: Base-Base interactions energy: -177.567 where: short stacking energy: -93.033 Base-Backbone interact. energy: -0.229 local terms energy: -125.576026 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -278.095772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.095772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.095772 (E_RNA) where: Base-Base interactions energy: -168.572 where: short stacking energy: -82.819 Base-Backbone interact. energy: -0.174 local terms energy: -109.349880 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -9.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -160.914652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.914652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.914652 (E_RNA) where: Base-Base interactions energy: -54.339 where: short stacking energy: -43.453 Base-Backbone interact. energy: 0.414 local terms energy: -106.989770 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: 4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -539.310296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.310296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.310296 (E_RNA) where: Base-Base interactions energy: -353.894 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.360 local terms energy: -185.056164 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -468.859983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.859983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.859983 (E_RNA) where: Base-Base interactions energy: -301.178 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.170 local terms energy: -167.511948 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -41.675 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: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -489.573950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.573950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.573950 (E_RNA) where: Base-Base interactions energy: -321.337 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.900 local terms energy: -167.336316 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -45.685 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -463.869619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.869619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.869619 (E_RNA) where: Base-Base interactions energy: -306.030 where: short stacking energy: -137.764 Base-Backbone interact. energy: -2.406 local terms energy: -155.433365 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -43.591 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -425.593005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.593005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.593005 (E_RNA) where: Base-Base interactions energy: -274.051 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.891 local terms energy: -150.650918 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -38.091 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: 102 Temperature: 1.150000 Total energy: -411.097106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.097106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.097106 (E_RNA) where: Base-Base interactions energy: -250.494 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.315 local terms energy: -160.288061 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -359.976806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.976806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.976806 (E_RNA) where: Base-Base interactions energy: -222.278 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.101 local terms energy: -137.598478 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -27.424 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -270.218281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.218281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.218281 (E_RNA) where: Base-Base interactions energy: -175.803 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.929 local terms energy: -93.485922 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -311.005203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.005203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.005203 (E_RNA) where: Base-Base interactions energy: -196.206 where: short stacking energy: -87.916 Base-Backbone interact. energy: -0.790 local terms energy: -114.009595 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -140.635017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.635017 (E_RNA) where: Base-Base interactions energy: -48.749 where: short stacking energy: -43.839 Base-Backbone interact. energy: -0.302 local terms energy: -91.584073 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: 2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -523.575260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.575260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.575260 (E_RNA) where: Base-Base interactions energy: -337.499 where: short stacking energy: -160.546 Base-Backbone interact. energy: 0.163 local terms energy: -186.239636 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -501.193579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.193579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.193579 (E_RNA) where: Base-Base interactions energy: -339.522 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.445 local terms energy: -161.226784 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -448.752659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.752659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.752659 (E_RNA) where: Base-Base interactions energy: -281.908 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.081 local terms energy: -166.764077 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -461.040449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.040449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.040449 (E_RNA) where: Base-Base interactions energy: -299.022 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.438 local terms energy: -161.580112 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -434.566768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.566768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.566768 (E_RNA) where: Base-Base interactions energy: -290.276 where: short stacking energy: -131.843 Base-Backbone interact. energy: 1.687 local terms energy: -145.977729 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -30.400 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: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -377.194301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.194301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.194301 (E_RNA) where: Base-Base interactions energy: -230.914 where: short stacking energy: -106.753 Base-Backbone interact. energy: -0.416 local terms energy: -145.864293 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -393.547112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.547112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.547112 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.478 local terms energy: -137.039986 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -336.511088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.511088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.511088 (E_RNA) where: Base-Base interactions energy: -222.275 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.857 local terms energy: -113.379099 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -20.008 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: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -272.224405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.224405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.224405 (E_RNA) where: Base-Base interactions energy: -168.556 where: short stacking energy: -80.022 Base-Backbone interact. energy: -0.995 local terms energy: -102.673192 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -151.519644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.519644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.519644 (E_RNA) where: Base-Base interactions energy: -53.117 where: short stacking energy: -48.363 Base-Backbone interact. energy: 0.182 local terms energy: -98.584741 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: 3.143 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: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -536.008427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.008427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.008427 (E_RNA) where: Base-Base interactions energy: -343.237 where: short stacking energy: -177.948 Base-Backbone interact. energy: -0.312 local terms energy: -192.458990 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -513.437247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.437247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.437247 (E_RNA) where: Base-Base interactions energy: -350.322 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.722 local terms energy: -162.393641 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -459.398182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.398182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.398182 (E_RNA) where: Base-Base interactions energy: -297.350 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.022 local terms energy: -162.025919 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -450.248377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.248377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.248377 (E_RNA) where: Base-Base interactions energy: -299.132 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.520 local terms energy: -150.596644 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -38.578 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -438.815721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.815721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.815721 (E_RNA) where: Base-Base interactions energy: -293.903 where: short stacking energy: -120.424 Base-Backbone interact. energy: -0.910 local terms energy: -144.002832 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -357.976045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.976045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.976045 (E_RNA) where: Base-Base interactions energy: -220.812 where: short stacking energy: -103.988 Base-Backbone interact. energy: -0.139 local terms energy: -137.025219 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -17.929 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -385.521760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.521760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.521760 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.961 local terms energy: -141.363585 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -304.780334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.780334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.780334 (E_RNA) where: Base-Base interactions energy: -185.180 where: short stacking energy: -79.010 Base-Backbone interact. energy: -0.014 local terms energy: -119.585616 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -13.551 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: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -288.523558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.523558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.523558 (E_RNA) where: Base-Base interactions energy: -171.374 where: short stacking energy: -79.965 Base-Backbone interact. energy: -0.618 local terms energy: -116.531880 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -151.982775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.982775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.982775 (E_RNA) where: Base-Base interactions energy: -50.423 where: short stacking energy: -41.886 Base-Backbone interact. energy: 0.273 local terms energy: -101.832787 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: 1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -537.203788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.203788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.203788 (E_RNA) where: Base-Base interactions energy: -347.854 where: short stacking energy: -189.281 Base-Backbone interact. energy: -0.002 local terms energy: -189.348288 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -54.282 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -492.401399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.401399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.401399 (E_RNA) where: Base-Base interactions energy: -331.424 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.456 local terms energy: -160.521653 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -44.115 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -452.234462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.234462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.234462 (E_RNA) where: Base-Base interactions energy: -288.724 where: short stacking energy: -132.194 Base-Backbone interact. energy: 1.816 local terms energy: -165.326728 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -431.574463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.574463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.574463 (E_RNA) where: Base-Base interactions energy: -270.883 where: short stacking energy: -118.107 Base-Backbone interact. energy: -0.144 local terms energy: -160.547699 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -37.102 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -422.202432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.202432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.202432 (E_RNA) where: Base-Base interactions energy: -277.678 where: short stacking energy: -130.455 Base-Backbone interact. energy: 0.356 local terms energy: -144.879934 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -404.543082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.543082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.543082 (E_RNA) where: Base-Base interactions energy: -248.435 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.639 local terms energy: -155.469860 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -31.118 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: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -365.622691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.622691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.622691 (E_RNA) where: Base-Base interactions energy: -223.433 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.193 local terms energy: -141.996798 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -276.873198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.873198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.873198 (E_RNA) where: Base-Base interactions energy: -167.008 where: short stacking energy: -94.505 Base-Backbone interact. energy: -1.388 local terms energy: -108.477828 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -18.869 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -274.638292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.638292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.638292 (E_RNA) where: Base-Base interactions energy: -159.659 where: short stacking energy: -75.313 Base-Backbone interact. energy: 0.337 local terms energy: -115.315888 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -15.333 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: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -151.303901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.303901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.303901 (E_RNA) where: Base-Base interactions energy: -54.512 where: short stacking energy: -38.040 Base-Backbone interact. energy: -0.134 local terms energy: -96.657990 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: 5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -520.029838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.029838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.029838 (E_RNA) where: Base-Base interactions energy: -336.604 where: short stacking energy: -165.628 Base-Backbone interact. energy: 0.683 local terms energy: -184.109217 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -503.873540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.873540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.873540 (E_RNA) where: Base-Base interactions energy: -335.043 where: short stacking energy: -146.394 Base-Backbone interact. energy: 4.989 local terms energy: -173.819451 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -464.034253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.034253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.034253 (E_RNA) where: Base-Base interactions energy: -298.009 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.536 local terms energy: -165.489356 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -456.651085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.651085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.651085 (E_RNA) where: Base-Base interactions energy: -301.984 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.840 local terms energy: -153.827135 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -436.254344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.254344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.254344 (E_RNA) where: Base-Base interactions energy: -281.241 where: short stacking energy: -130.214 Base-Backbone interact. energy: -0.887 local terms energy: -154.126296 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -415.211884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.211884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.211884 (E_RNA) where: Base-Base interactions energy: -271.533 where: short stacking energy: -136.933 Base-Backbone interact. energy: -0.522 local terms energy: -143.156763 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -385.378523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.378523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.378523 (E_RNA) where: Base-Base interactions energy: -255.857 where: short stacking energy: -108.625 Base-Backbone interact. energy: 0.228 local terms energy: -129.749548 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -256.361327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.361327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.361327 (E_RNA) where: Base-Base interactions energy: -147.272 where: short stacking energy: -76.668 Base-Backbone interact. energy: 0.853 local terms energy: -109.941922 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -270.048155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.048155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.048155 (E_RNA) where: Base-Base interactions energy: -150.959 where: short stacking energy: -67.453 Base-Backbone interact. energy: -0.520 local terms energy: -118.570022 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -148.892990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.892990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.892990 (E_RNA) where: Base-Base interactions energy: -41.674 where: short stacking energy: -38.648 Base-Backbone interact. energy: -0.187 local terms energy: -107.031683 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: 1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -528.855132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.855132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.855132 (E_RNA) where: Base-Base interactions energy: -342.332 where: short stacking energy: -179.015 Base-Backbone interact. energy: -0.319 local terms energy: -186.204306 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -515.757926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.757926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.757926 (E_RNA) where: Base-Base interactions energy: -343.517 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.573 local terms energy: -171.668844 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -45.958 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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -473.492607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.492607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.492607 (E_RNA) where: Base-Base interactions energy: -295.742 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.670 local terms energy: -177.080951 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -453.555833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.555833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.555833 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.665 local terms energy: -148.929747 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -35.369 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -433.086926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.086926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.086926 (E_RNA) where: Base-Base interactions energy: -282.913 where: short stacking energy: -137.430 Base-Backbone interact. energy: -0.595 local terms energy: -149.578187 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -403.791984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.791984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.791984 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.305 local terms energy: -147.830727 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -379.816256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.816256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.816256 (E_RNA) where: Base-Base interactions energy: -256.851 where: short stacking energy: -119.394 Base-Backbone interact. energy: 0.170 local terms energy: -123.134999 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -285.163529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.163529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.163529 (E_RNA) where: Base-Base interactions energy: -170.908 where: short stacking energy: -84.250 Base-Backbone interact. energy: 0.831 local terms energy: -115.086590 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -17.640 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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -236.845181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.845181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.845181 (E_RNA) where: Base-Base interactions energy: -125.237 where: short stacking energy: -70.292 Base-Backbone interact. energy: -1.882 local terms energy: -109.725756 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -144.585300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.585300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.585300 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -50.873 Base-Backbone interact. energy: 0.028 local terms energy: -86.219707 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -533.297167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.297167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.297167 (E_RNA) where: Base-Base interactions energy: -356.840 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.698 local terms energy: -175.759777 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -517.297389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.297389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.297389 (E_RNA) where: Base-Base interactions energy: -338.544 where: short stacking energy: -172.871 Base-Backbone interact. energy: 2.406 local terms energy: -181.159220 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -52.886 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: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -470.290878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.290878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.290878 (E_RNA) where: Base-Base interactions energy: -296.257 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.236 local terms energy: -173.797691 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -457.226322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.226322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.226322 (E_RNA) where: Base-Base interactions energy: -309.164 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.929 local terms energy: -147.133685 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -433.773587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.773587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.773587 (E_RNA) where: Base-Base interactions energy: -299.141 where: short stacking energy: -132.829 Base-Backbone interact. energy: -0.255 local terms energy: -134.377159 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -409.968769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.968769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.968769 (E_RNA) where: Base-Base interactions energy: -267.400 where: short stacking energy: -128.219 Base-Backbone interact. energy: -1.064 local terms energy: -141.505044 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -373.562915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.562915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.562915 (E_RNA) where: Base-Base interactions energy: -240.963 where: short stacking energy: -109.775 Base-Backbone interact. energy: -1.037 local terms energy: -131.562365 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -29.647 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -324.045576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.045576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.045576 (E_RNA) where: Base-Base interactions energy: -206.066 where: short stacking energy: -78.220 Base-Backbone interact. energy: -0.090 local terms energy: -117.889319 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -8.470 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -254.664810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.664810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.664810 (E_RNA) where: Base-Base interactions energy: -155.068 where: short stacking energy: -66.840 Base-Backbone interact. energy: 1.520 local terms energy: -101.116867 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -18.218 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: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -179.008930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.008930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.008930 (E_RNA) where: Base-Base interactions energy: -90.512 where: short stacking energy: -47.473 Base-Backbone interact. energy: -1.584 local terms energy: -86.912867 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -537.976954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.976954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.976954 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.220 local terms energy: -176.801809 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -512.570542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.570542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.570542 (E_RNA) where: Base-Base interactions energy: -317.595 where: short stacking energy: -168.666 Base-Backbone interact. energy: 0.257 local terms energy: -195.232026 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -57.434 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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -448.773677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.773677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.773677 (E_RNA) where: Base-Base interactions energy: -276.138 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.325 local terms energy: -172.310843 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -441.252865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.252865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.252865 (E_RNA) where: Base-Base interactions energy: -277.406 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.704 local terms energy: -163.143052 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -455.042195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.042195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.042195 (E_RNA) where: Base-Base interactions energy: -302.197 where: short stacking energy: -128.645 Base-Backbone interact. energy: 0.609 local terms energy: -153.454552 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -413.212295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.212295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.212295 (E_RNA) where: Base-Base interactions energy: -269.056 where: short stacking energy: -124.201 Base-Backbone interact. energy: -0.177 local terms energy: -143.979189 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -363.850224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.850224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.850224 (E_RNA) where: Base-Base interactions energy: -236.864 where: short stacking energy: -117.762 Base-Backbone interact. energy: -0.636 local terms energy: -126.350059 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -31.714 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -332.290688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.290688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.290688 (E_RNA) where: Base-Base interactions energy: -193.826 where: short stacking energy: -91.225 Base-Backbone interact. energy: 0.893 local terms energy: -139.357366 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -19.818 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -290.150651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.150651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.150651 (E_RNA) where: Base-Base interactions energy: -160.430 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.251 local terms energy: -129.469236 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -203.744706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.744706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.744706 (E_RNA) where: Base-Base interactions energy: -104.221 where: short stacking energy: -68.508 Base-Backbone interact. energy: 0.593 local terms energy: -100.117227 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -556.389654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.389654 (E_RNA) where: Base-Base interactions energy: -372.013 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.025 local terms energy: -184.351912 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -49.995 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -505.761702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.761702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.761702 (E_RNA) where: Base-Base interactions energy: -323.358 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.901 local terms energy: -181.502846 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -439.229150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.229150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.229150 (E_RNA) where: Base-Base interactions energy: -275.820 where: short stacking energy: -126.304 Base-Backbone interact. energy: -0.171 local terms energy: -163.237908 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -410.817383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.817383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.817383 (E_RNA) where: Base-Base interactions energy: -272.586 where: short stacking energy: -124.303 Base-Backbone interact. energy: 0.454 local terms energy: -138.685284 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -448.869735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.869735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.869735 (E_RNA) where: Base-Base interactions energy: -299.309 where: short stacking energy: -124.123 Base-Backbone interact. energy: 0.022 local terms energy: -149.583532 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -33.390 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -418.017291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.017291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.017291 (E_RNA) where: Base-Base interactions energy: -259.645 where: short stacking energy: -114.442 Base-Backbone interact. energy: -0.378 local terms energy: -157.993748 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -353.298715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.298715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.298715 (E_RNA) where: Base-Base interactions energy: -228.318 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.291 local terms energy: -124.689551 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -314.946553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.946553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.946553 (E_RNA) where: Base-Base interactions energy: -186.520 where: short stacking energy: -87.232 Base-Backbone interact. energy: -0.565 local terms energy: -127.861580 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -258.599412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.599412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.599412 (E_RNA) where: Base-Base interactions energy: -142.921 where: short stacking energy: -70.246 Base-Backbone interact. energy: -1.385 local terms energy: -114.293591 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -18.519 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -174.599744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.599744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.599744 (E_RNA) where: Base-Base interactions energy: -87.942 where: short stacking energy: -52.919 Base-Backbone interact. energy: -0.920 local terms energy: -85.738038 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -545.620504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620504 (E_RNA) where: Base-Base interactions energy: -364.189 where: short stacking energy: -160.974 Base-Backbone interact. energy: -1.035 local terms energy: -180.397270 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -46.735 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -517.079036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.079036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.079036 (E_RNA) where: Base-Base interactions energy: -332.507 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.186 local terms energy: -184.386213 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.687 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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -460.431064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.431064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.431064 (E_RNA) where: Base-Base interactions energy: -300.108 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.031 local terms energy: -160.291249 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -458.209169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.209169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.209169 (E_RNA) where: Base-Base interactions energy: -305.380 where: short stacking energy: -124.616 Base-Backbone interact. energy: -1.009 local terms energy: -151.819566 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -416.833362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.833362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.833362 (E_RNA) where: Base-Base interactions energy: -261.546 where: short stacking energy: -122.280 Base-Backbone interact. energy: -0.591 local terms energy: -154.696260 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -414.065125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.065125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.065125 (E_RNA) where: Base-Base interactions energy: -276.937 where: short stacking energy: -132.548 Base-Backbone interact. energy: 1.859 local terms energy: -138.987465 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -33.741 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -385.896917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.896917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.896917 (E_RNA) where: Base-Base interactions energy: -249.330 where: short stacking energy: -102.684 Base-Backbone interact. energy: -1.166 local terms energy: -135.401685 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -301.203332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.203332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.203332 (E_RNA) where: Base-Base interactions energy: -174.683 where: short stacking energy: -68.951 Base-Backbone interact. energy: -0.434 local terms energy: -126.085811 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -262.624577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.624577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.624577 (E_RNA) where: Base-Base interactions energy: -152.978 where: short stacking energy: -76.967 Base-Backbone interact. energy: -0.333 local terms energy: -109.312715 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -173.905063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.905063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.905063 (E_RNA) where: Base-Base interactions energy: -78.811 where: short stacking energy: -44.720 Base-Backbone interact. energy: 0.036 local terms energy: -95.129933 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: 3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -521.313763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.313763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313763 (E_RNA) where: Base-Base interactions energy: -342.142 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.543 local terms energy: -178.628506 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -518.166925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.166925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.166925 (E_RNA) where: Base-Base interactions energy: -338.773 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.558 local terms energy: -178.835719 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -447.989834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.989834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.989834 (E_RNA) where: Base-Base interactions energy: -284.694 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.127 local terms energy: -163.168265 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -448.940551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.940551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.940551 (E_RNA) where: Base-Base interactions energy: -300.354 where: short stacking energy: -138.677 Base-Backbone interact. energy: -1.265 local terms energy: -147.321082 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -423.334660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.334660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.334660 (E_RNA) where: Base-Base interactions energy: -280.859 where: short stacking energy: -118.357 Base-Backbone interact. energy: 0.553 local terms energy: -143.028431 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -429.047783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.047783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.047783 (E_RNA) where: Base-Base interactions energy: -273.485 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.027 local terms energy: -155.536059 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -364.564090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.564090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.564090 (E_RNA) where: Base-Base interactions energy: -224.970 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.467 local terms energy: -139.126852 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -22.040 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: 112 Temperature: 1.250000 Total energy: -286.278743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.278743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.278743 (E_RNA) where: Base-Base interactions energy: -174.952 where: short stacking energy: -63.059 Base-Backbone interact. energy: 3.042 local terms energy: -114.368290 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -247.386952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.386952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.386952 (E_RNA) where: Base-Base interactions energy: -120.103 where: short stacking energy: -63.020 Base-Backbone interact. energy: 0.402 local terms energy: -127.685392 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -188.379717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.379717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.379717 (E_RNA) where: Base-Base interactions energy: -78.571 where: short stacking energy: -48.813 Base-Backbone interact. energy: -0.968 local terms energy: -108.840705 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -525.314686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.314686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.314686 (E_RNA) where: Base-Base interactions energy: -339.882 where: short stacking energy: -171.352 Base-Backbone interact. energy: -2.269 local terms energy: -183.163645 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -517.744430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.744430 (E_RNA) where: Base-Base interactions energy: -342.419 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.508 local terms energy: -174.816786 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -446.757283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.757283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.757283 (E_RNA) where: Base-Base interactions energy: -278.374 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.537 local terms energy: -167.846974 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -415.258364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.258364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.258364 (E_RNA) where: Base-Base interactions energy: -268.719 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.691 local terms energy: -145.848509 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -24.310 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: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -425.754257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.754257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.754257 (E_RNA) where: Base-Base interactions energy: -266.569 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.463 local terms energy: -158.722590 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -393.190586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.190586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.190586 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -111.785 Base-Backbone interact. energy: -0.913 local terms energy: -138.640246 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -364.691352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.691352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.691352 (E_RNA) where: Base-Base interactions energy: -220.180 where: short stacking energy: -101.926 Base-Backbone interact. energy: -0.816 local terms energy: -143.695698 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -275.813347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.813347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.813347 (E_RNA) where: Base-Base interactions energy: -159.677 where: short stacking energy: -86.476 Base-Backbone interact. energy: 0.065 local terms energy: -116.201857 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -175.853016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.853016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.853016 (E_RNA) where: Base-Base interactions energy: -71.803 where: short stacking energy: -33.801 Base-Backbone interact. energy: -0.603 local terms energy: -103.446899 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -221.278318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.278318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.278318 (E_RNA) where: Base-Base interactions energy: -114.293 where: short stacking energy: -61.902 Base-Backbone interact. energy: -1.117 local terms energy: -105.868774 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -540.471652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.471652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.471652 (E_RNA) where: Base-Base interactions energy: -359.293 where: short stacking energy: -172.217 Base-Backbone interact. energy: 0.179 local terms energy: -181.357788 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -53.674 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -524.889726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.889726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.889726 (E_RNA) where: Base-Base interactions energy: -361.119 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.633 local terms energy: -163.137670 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -452.808760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.808760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.808760 (E_RNA) where: Base-Base interactions energy: -307.874 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.481 local terms energy: -144.454314 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -445.427952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.427952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.427952 (E_RNA) where: Base-Base interactions energy: -283.735 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.159 local terms energy: -161.534258 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -31.625 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -417.995274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.995274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.995274 (E_RNA) where: Base-Base interactions energy: -270.262 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.211 local terms energy: -147.523136 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -31.212 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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -424.515952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.515952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.515952 (E_RNA) where: Base-Base interactions energy: -271.334 where: short stacking energy: -118.447 Base-Backbone interact. energy: -0.422 local terms energy: -152.760144 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -356.032785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.032785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.032785 (E_RNA) where: Base-Base interactions energy: -221.730 where: short stacking energy: -102.801 Base-Backbone interact. energy: 2.381 local terms energy: -136.684361 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -25.489 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -288.568710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.568710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.568710 (E_RNA) where: Base-Base interactions energy: -179.595 where: short stacking energy: -80.766 Base-Backbone interact. energy: 1.020 local terms energy: -109.993432 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -249.408097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.408097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.408097 (E_RNA) where: Base-Base interactions energy: -128.432 where: short stacking energy: -72.636 Base-Backbone interact. energy: -0.664 local terms energy: -120.312106 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -140.328638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.328638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.328638 (E_RNA) where: Base-Base interactions energy: -50.001 where: short stacking energy: -43.957 Base-Backbone interact. energy: 0.334 local terms energy: -90.660734 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -523.126880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.126880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.126880 (E_RNA) where: Base-Base interactions energy: -339.710 where: short stacking energy: -160.337 Base-Backbone interact. energy: -1.296 local terms energy: -182.120968 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -531.272326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.272326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.272326 (E_RNA) where: Base-Base interactions energy: -359.552 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.782 local terms energy: -170.937511 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.268 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: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -454.289706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.289706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.289706 (E_RNA) where: Base-Base interactions energy: -294.991 where: short stacking energy: -130.254 Base-Backbone interact. energy: -1.897 local terms energy: -157.402186 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -443.768413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.768413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.768413 (E_RNA) where: Base-Base interactions energy: -283.828 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.097 local terms energy: -159.842794 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -434.704147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.704147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.704147 (E_RNA) where: Base-Base interactions energy: -278.813 where: short stacking energy: -127.581 Base-Backbone interact. energy: 0.865 local terms energy: -156.755887 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -28.838 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -426.095519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.095519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.095519 (E_RNA) where: Base-Base interactions energy: -269.812 where: short stacking energy: -124.449 Base-Backbone interact. energy: -0.711 local terms energy: -155.572410 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -358.719649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.719649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.719649 (E_RNA) where: Base-Base interactions energy: -237.653 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.255 local terms energy: -120.811164 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -13.708 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -289.964590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.964590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.964590 (E_RNA) where: Base-Base interactions energy: -164.501 where: short stacking energy: -83.913 Base-Backbone interact. energy: -1.474 local terms energy: -123.989657 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -16.385 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: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -238.849132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.849132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.849132 (E_RNA) where: Base-Base interactions energy: -126.064 where: short stacking energy: -58.013 Base-Backbone interact. energy: -2.953 local terms energy: -109.832709 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -148.004786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.004786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.004786 (E_RNA) where: Base-Base interactions energy: -78.922 where: short stacking energy: -45.662 Base-Backbone interact. energy: -0.676 local terms energy: -68.406424 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -5.875 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: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -535.727299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.727299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727299 (E_RNA) where: Base-Base interactions energy: -357.517 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.915 local terms energy: -177.295212 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.272 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -519.456636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.456636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.456636 (E_RNA) where: Base-Base interactions energy: -338.376 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.267 local terms energy: -180.813917 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -48.469 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: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -458.080354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.080354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.080354 (E_RNA) where: Base-Base interactions energy: -297.580 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.749 local terms energy: -159.750939 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -443.471419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.471419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.471419 (E_RNA) where: Base-Base interactions energy: -301.710 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.519 local terms energy: -141.242306 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -31.135 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: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -417.280286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.280286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.280286 (E_RNA) where: Base-Base interactions energy: -270.917 where: short stacking energy: -125.125 Base-Backbone interact. energy: -1.118 local terms energy: -145.245443 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -38.117 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: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -430.060360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.060360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.060360 (E_RNA) where: Base-Base interactions energy: -273.325 where: short stacking energy: -127.750 Base-Backbone interact. energy: -1.166 local terms energy: -155.570223 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -356.451142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.451142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.451142 (E_RNA) where: Base-Base interactions energy: -217.798 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.705 local terms energy: -137.948006 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -290.396719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.396719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.396719 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.814 local terms energy: -106.570527 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -216.794476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.794476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.794476 (E_RNA) where: Base-Base interactions energy: -115.905 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.982 local terms energy: -99.906934 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -150.508384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.508384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.508384 (E_RNA) where: Base-Base interactions energy: -46.251 where: short stacking energy: -37.751 Base-Backbone interact. energy: 0.883 local terms energy: -105.140292 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.685 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -544.027215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027215 (E_RNA) where: Base-Base interactions energy: -364.118 where: short stacking energy: -159.862 Base-Backbone interact. energy: 0.477 local terms energy: -180.386449 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -47.603 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -510.641197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.641197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.641197 (E_RNA) where: Base-Base interactions energy: -333.775 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.834 local terms energy: -176.031926 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -452.819725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.819725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.819725 (E_RNA) where: Base-Base interactions energy: -284.197 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.356 local terms energy: -168.267057 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -442.138213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.138213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.138213 (E_RNA) where: Base-Base interactions energy: -283.364 where: short stacking energy: -133.179 Base-Backbone interact. energy: -2.064 local terms energy: -156.710707 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -454.095583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.095583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.095583 (E_RNA) where: Base-Base interactions energy: -296.213 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.502 local terms energy: -157.380709 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -406.561023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.561023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.561023 (E_RNA) where: Base-Base interactions energy: -259.706 where: short stacking energy: -121.670 Base-Backbone interact. energy: -0.222 local terms energy: -146.632898 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -345.525270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.525270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.525270 (E_RNA) where: Base-Base interactions energy: -206.186 where: short stacking energy: -91.652 Base-Backbone interact. energy: -0.204 local terms energy: -139.135454 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.798 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -324.337132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.337132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.337132 (E_RNA) where: Base-Base interactions energy: -187.137 where: short stacking energy: -94.027 Base-Backbone interact. energy: -0.084 local terms energy: -137.116527 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -221.283050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.283050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.283050 (E_RNA) where: Base-Base interactions energy: -109.685 where: short stacking energy: -52.913 Base-Backbone interact. energy: 1.083 local terms energy: -112.680660 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -147.400444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.400444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.400444 (E_RNA) where: Base-Base interactions energy: -36.846 where: short stacking energy: -33.695 Base-Backbone interact. energy: -0.202 local terms energy: -110.352567 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -14.413 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -544.779837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.779837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.779837 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.671 local terms energy: -178.287156 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -51.604 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -514.239179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.239179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.239179 (E_RNA) where: Base-Base interactions energy: -341.686 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.345 local terms energy: -172.208411 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -446.016843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.016843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.016843 (E_RNA) where: Base-Base interactions energy: -280.669 where: short stacking energy: -125.790 Base-Backbone interact. energy: 0.060 local terms energy: -165.407372 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -443.931766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.931766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.931766 (E_RNA) where: Base-Base interactions energy: -287.916 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.620 local terms energy: -155.396622 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -419.621237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.621237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.621237 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -116.556 Base-Backbone interact. energy: -0.927 local terms energy: -155.325135 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -35.346 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -425.017538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.017538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.017538 (E_RNA) where: Base-Base interactions energy: -289.134 where: short stacking energy: -122.589 Base-Backbone interact. energy: -0.456 local terms energy: -135.427370 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -32.828 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -345.946362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.946362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.946362 (E_RNA) where: Base-Base interactions energy: -206.817 where: short stacking energy: -85.805 Base-Backbone interact. energy: -0.502 local terms energy: -138.628106 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -19.760 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: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -337.262784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.262784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.262784 (E_RNA) where: Base-Base interactions energy: -202.022 where: short stacking energy: -89.512 Base-Backbone interact. energy: -0.318 local terms energy: -134.922658 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -29.273 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -171.931995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.931995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.931995 (E_RNA) where: Base-Base interactions energy: -60.838 where: short stacking energy: -59.427 Base-Backbone interact. energy: 0.521 local terms energy: -111.615311 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -9.146 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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -223.788240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.788240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.788240 (E_RNA) where: Base-Base interactions energy: -112.334 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.764 local terms energy: -110.689801 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -546.516380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.516380 (E_RNA) where: Base-Base interactions energy: -365.098 where: short stacking energy: -168.424 Base-Backbone interact. energy: 0.696 local terms energy: -182.114443 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -520.303357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.303357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.303357 (E_RNA) where: Base-Base interactions energy: -335.971 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.314 local terms energy: -184.018420 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -52.983 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: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -450.904299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.904299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.904299 (E_RNA) where: Base-Base interactions energy: -284.837 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.601 local terms energy: -165.466396 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -35.508 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: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -450.237606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.237606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.237606 (E_RNA) where: Base-Base interactions energy: -289.855 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.214 local terms energy: -160.169009 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -426.561257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.561257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.561257 (E_RNA) where: Base-Base interactions energy: -275.972 where: short stacking energy: -123.298 Base-Backbone interact. energy: 0.602 local terms energy: -151.191106 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -386.505230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.505230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.505230 (E_RNA) where: Base-Base interactions energy: -241.434 where: short stacking energy: -108.076 Base-Backbone interact. energy: -0.193 local terms energy: -144.878012 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -420.455472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.455472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.455472 (E_RNA) where: Base-Base interactions energy: -287.606 where: short stacking energy: -121.056 Base-Backbone interact. energy: -1.413 local terms energy: -131.436287 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -366.157094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.157094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.157094 (E_RNA) where: Base-Base interactions energy: -226.006 where: short stacking energy: -89.166 Base-Backbone interact. energy: 0.033 local terms energy: -140.183678 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -171.861294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.861294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.861294 (E_RNA) where: Base-Base interactions energy: -64.861 where: short stacking energy: -44.929 Base-Backbone interact. energy: -1.690 local terms energy: -105.309888 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: 2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -237.050261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.050261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.050261 (E_RNA) where: Base-Base interactions energy: -130.349 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.020 local terms energy: -106.681406 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -17.873 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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -553.513093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.513093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.513093 (E_RNA) where: Base-Base interactions energy: -370.717 where: short stacking energy: -159.899 Base-Backbone interact. energy: 0.754 local terms energy: -183.550917 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -523.329728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.329728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.329728 (E_RNA) where: Base-Base interactions energy: -341.462 where: short stacking energy: -168.715 Base-Backbone interact. energy: -1.367 local terms energy: -180.500658 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.892 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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -436.954132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.954132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.954132 (E_RNA) where: Base-Base interactions energy: -293.289 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.521 local terms energy: -143.144202 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -439.324411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.324411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.324411 (E_RNA) where: Base-Base interactions energy: -289.636 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.829 local terms energy: -148.859812 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -34.922 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -415.476561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.476561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.476561 (E_RNA) where: Base-Base interactions energy: -277.928 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.792 local terms energy: -136.755964 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -407.769292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.769292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.769292 (E_RNA) where: Base-Base interactions energy: -264.347 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.813 local terms energy: -142.609088 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -422.001454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.001454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.001454 (E_RNA) where: Base-Base interactions energy: -270.290 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.092 local terms energy: -151.619783 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -37.060 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -359.875798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.875798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.875798 (E_RNA) where: Base-Base interactions energy: -221.792 where: short stacking energy: -92.361 Base-Backbone interact. energy: 3.716 local terms energy: -141.799305 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -250.797657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.797657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.797657 (E_RNA) where: Base-Base interactions energy: -147.379 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.160 local terms energy: -103.258336 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -144.263273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.263273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.263273 (E_RNA) where: Base-Base interactions energy: -49.898 where: short stacking energy: -46.831 Base-Backbone interact. energy: -0.415 local terms energy: -93.950349 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -562.613083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.613083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.613083 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.273 local terms energy: -178.871337 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.429 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: 121 Temperature: 0.950000 Total energy: -526.731216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.731216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.731216 (E_RNA) where: Base-Base interactions energy: -337.512 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.056 local terms energy: -189.163192 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -60.123 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -433.301716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.301716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.301716 (E_RNA) where: Base-Base interactions energy: -289.591 where: short stacking energy: -119.798 Base-Backbone interact. energy: 0.011 local terms energy: -143.721622 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -29.016 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -437.239158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.239158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.239158 (E_RNA) where: Base-Base interactions energy: -291.314 where: short stacking energy: -130.218 Base-Backbone interact. energy: -0.681 local terms energy: -145.243588 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -38.544 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -425.627173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.627173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.627173 (E_RNA) where: Base-Base interactions energy: -278.116 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.865 local terms energy: -146.646157 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -416.664847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.664847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.664847 (E_RNA) where: Base-Base interactions energy: -278.458 where: short stacking energy: -114.009 Base-Backbone interact. energy: -0.116 local terms energy: -138.091246 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -391.090703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.090703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.090703 (E_RNA) where: Base-Base interactions energy: -240.571 where: short stacking energy: -104.171 Base-Backbone interact. energy: -0.494 local terms energy: -150.025068 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -308.024977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.024977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.024977 (E_RNA) where: Base-Base interactions energy: -185.791 where: short stacking energy: -83.367 Base-Backbone interact. energy: -0.668 local terms energy: -121.565417 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -264.300512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.300512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.300512 (E_RNA) where: Base-Base interactions energy: -157.253 where: short stacking energy: -67.710 Base-Backbone interact. energy: -1.805 local terms energy: -105.242759 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -4.103 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -150.910753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.910753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.910753 (E_RNA) where: Base-Base interactions energy: -54.747 where: short stacking energy: -34.345 Base-Backbone interact. energy: -0.737 local terms energy: -95.426098 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: 6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -531.178700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.178700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.178700 (E_RNA) where: Base-Base interactions energy: -345.163 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.619 local terms energy: -185.397090 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -531.699064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.699064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.699064 (E_RNA) where: Base-Base interactions energy: -353.417 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.943 local terms energy: -177.338283 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -461.335073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.335073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.335073 (E_RNA) where: Base-Base interactions energy: -288.516 where: short stacking energy: -139.402 Base-Backbone interact. energy: -1.590 local terms energy: -171.229558 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -38.714 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -438.156020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.156020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.156020 (E_RNA) where: Base-Base interactions energy: -292.952 where: short stacking energy: -127.886 Base-Backbone interact. energy: 0.969 local terms energy: -146.173398 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -418.575985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.575985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.575985 (E_RNA) where: Base-Base interactions energy: -278.884 where: short stacking energy: -113.380 Base-Backbone interact. energy: -0.544 local terms energy: -139.148601 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -414.147087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.147087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.147087 (E_RNA) where: Base-Base interactions energy: -264.107 where: short stacking energy: -115.418 Base-Backbone interact. energy: -0.116 local terms energy: -149.924063 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -32.720 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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -390.113012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.113012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.113012 (E_RNA) where: Base-Base interactions energy: -270.889 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.419 local terms energy: -118.805317 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -321.945434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.945434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.945434 (E_RNA) where: Base-Base interactions energy: -202.546 where: short stacking energy: -82.450 Base-Backbone interact. energy: -0.829 local terms energy: -118.570150 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -15.840 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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -343.441766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.441766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.441766 (E_RNA) where: Base-Base interactions energy: -226.725 where: short stacking energy: -102.587 Base-Backbone interact. energy: 2.426 local terms energy: -119.142138 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -143.749919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.749919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.749919 (E_RNA) where: Base-Base interactions energy: -55.642 where: short stacking energy: -37.297 Base-Backbone interact. energy: 0.331 local terms energy: -88.439318 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -551.855547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.855547 (E_RNA) where: Base-Base interactions energy: -375.142 where: short stacking energy: -163.392 Base-Backbone interact. energy: -2.313 local terms energy: -174.400144 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -521.096012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.096012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.096012 (E_RNA) where: Base-Base interactions energy: -338.692 where: short stacking energy: -172.473 Base-Backbone interact. energy: 1.246 local terms energy: -183.650133 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -52.315 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -445.114157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.114157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.114157 (E_RNA) where: Base-Base interactions energy: -289.494 where: short stacking energy: -141.527 Base-Backbone interact. energy: 2.055 local terms energy: -157.675562 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -34.826 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -446.286522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.286522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.286522 (E_RNA) where: Base-Base interactions energy: -297.292 where: short stacking energy: -125.925 Base-Backbone interact. energy: -1.294 local terms energy: -147.700504 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -421.819221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.819221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.819221 (E_RNA) where: Base-Base interactions energy: -271.566 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.182 local terms energy: -150.071074 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -425.409953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.409953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.409953 (E_RNA) where: Base-Base interactions energy: -275.389 where: short stacking energy: -135.885 Base-Backbone interact. energy: 0.049 local terms energy: -150.069443 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -394.213669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.213669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.213669 (E_RNA) where: Base-Base interactions energy: -254.973 where: short stacking energy: -114.619 Base-Backbone interact. energy: -0.138 local terms energy: -139.102194 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -375.182256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.182256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.182256 (E_RNA) where: Base-Base interactions energy: -242.720 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.650 local terms energy: -131.812426 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -29.427 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -291.354792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.354792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.354792 (E_RNA) where: Base-Base interactions energy: -175.696 where: short stacking energy: -72.551 Base-Backbone interact. energy: 0.545 local terms energy: -116.203848 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -168.192133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.192133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.192133 (E_RNA) where: Base-Base interactions energy: -59.813 where: short stacking energy: -36.279 Base-Backbone interact. energy: 1.486 local terms energy: -109.864979 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: 6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -541.423752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.423752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.423752 (E_RNA) where: Base-Base interactions energy: -344.767 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.188 local terms energy: -196.468847 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -55.196 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: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -518.667580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.667580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.667580 (E_RNA) where: Base-Base interactions energy: -344.763 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.884 local terms energy: -173.019776 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -462.721246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.721246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.721246 (E_RNA) where: Base-Base interactions energy: -300.815 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.187 local terms energy: -161.719126 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -429.705503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.705503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.705503 (E_RNA) where: Base-Base interactions energy: -266.358 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.329 local terms energy: -163.018282 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -39.250 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -416.371380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.371380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.371380 (E_RNA) where: Base-Base interactions energy: -261.730 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.900 local terms energy: -153.740628 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -395.530713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.530713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.530713 (E_RNA) where: Base-Base interactions energy: -242.671 where: short stacking energy: -112.752 Base-Backbone interact. energy: -0.817 local terms energy: -152.042885 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -27.818 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -377.629305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.629305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.629305 (E_RNA) where: Base-Base interactions energy: -244.997 where: short stacking energy: -105.300 Base-Backbone interact. energy: -0.676 local terms energy: -131.955872 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -355.575786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.575786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.575786 (E_RNA) where: Base-Base interactions energy: -232.388 where: short stacking energy: -106.870 Base-Backbone interact. energy: -0.560 local terms energy: -122.627570 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -306.570515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.570515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.570515 (E_RNA) where: Base-Base interactions energy: -178.002 where: short stacking energy: -98.290 Base-Backbone interact. energy: -1.065 local terms energy: -127.503472 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -138.919577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.919577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.919577 (E_RNA) where: Base-Base interactions energy: -36.860 where: short stacking energy: -34.818 Base-Backbone interact. energy: -0.855 local terms energy: -101.204713 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -15.958 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -513.198200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.198200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.198200 (E_RNA) where: Base-Base interactions energy: -332.682 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.167 local terms energy: -180.349272 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.638 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -499.371698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.371698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.371698 (E_RNA) where: Base-Base interactions energy: -323.778 where: short stacking energy: -138.059 Base-Backbone interact. energy: 0.046 local terms energy: -175.639686 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -471.531294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.531294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.531294 (E_RNA) where: Base-Base interactions energy: -310.759 where: short stacking energy: -132.720 Base-Backbone interact. energy: -0.781 local terms energy: -159.990528 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -436.932724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.932724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.932724 (E_RNA) where: Base-Base interactions energy: -275.364 where: short stacking energy: -131.220 Base-Backbone interact. energy: -0.257 local terms energy: -161.312507 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.047 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -429.809340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.809340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.809340 (E_RNA) where: Base-Base interactions energy: -265.867 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.495 local terms energy: -163.447603 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -415.444830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.444830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.444830 (E_RNA) where: Base-Base interactions energy: -263.002 where: short stacking energy: -112.150 Base-Backbone interact. energy: -0.767 local terms energy: -151.676283 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -28.330 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -418.302841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.302841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.302841 (E_RNA) where: Base-Base interactions energy: -261.924 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.043 local terms energy: -156.335750 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -318.555441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.555441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.555441 (E_RNA) where: Base-Base interactions energy: -196.310 where: short stacking energy: -86.259 Base-Backbone interact. energy: -1.665 local terms energy: -120.580629 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.079 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: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -244.702027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.702027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.702027 (E_RNA) where: Base-Base interactions energy: -125.057 where: short stacking energy: -71.089 Base-Backbone interact. energy: 2.789 local terms energy: -122.434063 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -156.416495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.416495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.416495 (E_RNA) where: Base-Base interactions energy: -49.378 where: short stacking energy: -46.736 Base-Backbone interact. energy: -0.715 local terms energy: -106.323315 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -528.321441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.321441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.321441 (E_RNA) where: Base-Base interactions energy: -342.626 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.161 local terms energy: -185.534915 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -508.744784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.744784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.744784 (E_RNA) where: Base-Base interactions energy: -350.457 where: short stacking energy: -160.739 Base-Backbone interact. energy: -1.323 local terms energy: -156.963980 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -48.660 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: 126 Temperature: 1.000000 Total energy: -465.961188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.961188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.961188 (E_RNA) where: Base-Base interactions energy: -304.388 where: short stacking energy: -133.364 Base-Backbone interact. energy: -1.138 local terms energy: -160.435217 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -431.464997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.464997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.464997 (E_RNA) where: Base-Base interactions energy: -276.189 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.668 local terms energy: -154.607802 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.273 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -419.140937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.140937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.140937 (E_RNA) where: Base-Base interactions energy: -271.719 where: short stacking energy: -123.279 Base-Backbone interact. energy: -0.214 local terms energy: -147.207845 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -28.658 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: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -421.762323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.762323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.762323 (E_RNA) where: Base-Base interactions energy: -275.118 where: short stacking energy: -124.143 Base-Backbone interact. energy: 0.772 local terms energy: -147.416671 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -34.350 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: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -391.455952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.455952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.455952 (E_RNA) where: Base-Base interactions energy: -246.419 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.828 local terms energy: -144.208985 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -22.366 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -314.249266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.249266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.249266 (E_RNA) where: Base-Base interactions energy: -191.078 where: short stacking energy: -95.831 Base-Backbone interact. energy: -0.491 local terms energy: -122.679684 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -24.410 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: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -164.624549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.624549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.624549 (E_RNA) where: Base-Base interactions energy: -74.268 where: short stacking energy: -62.353 Base-Backbone interact. energy: 1.999 local terms energy: -92.355010 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -222.203821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.203821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.203821 (E_RNA) where: Base-Base interactions energy: -112.925 where: short stacking energy: -63.092 Base-Backbone interact. energy: -1.970 local terms energy: -107.308643 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -517.429031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.429031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.429031 (E_RNA) where: Base-Base interactions energy: -334.252 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.534 local terms energy: -182.642447 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -514.135755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.135755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.135755 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -147.310 Base-Backbone interact. energy: 0.047 local terms energy: -170.801441 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -468.556318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.556318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.556318 (E_RNA) where: Base-Base interactions energy: -313.463 where: short stacking energy: -138.942 Base-Backbone interact. energy: -1.176 local terms energy: -153.917027 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -33.772 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -446.178496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.178496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.178496 (E_RNA) where: Base-Base interactions energy: -299.026 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.892 local terms energy: -146.260975 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -32.173 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -424.704784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.704784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.704784 (E_RNA) where: Base-Base interactions energy: -269.974 where: short stacking energy: -131.833 Base-Backbone interact. energy: -1.194 local terms energy: -153.536443 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -400.528267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.528267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.528267 (E_RNA) where: Base-Base interactions energy: -254.294 where: short stacking energy: -97.086 Base-Backbone interact. energy: -1.082 local terms energy: -145.152115 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -413.605611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.605611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.605611 (E_RNA) where: Base-Base interactions energy: -261.561 where: short stacking energy: -118.483 Base-Backbone interact. energy: -0.305 local terms energy: -151.740127 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -323.515582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.515582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.515582 (E_RNA) where: Base-Base interactions energy: -193.288 where: short stacking energy: -87.516 Base-Backbone interact. energy: 0.645 local terms energy: -130.872757 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -157.880917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.880917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.880917 (E_RNA) where: Base-Base interactions energy: -46.340 where: short stacking energy: -46.259 Base-Backbone interact. energy: -0.854 local terms energy: -110.687157 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -155.855184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.855184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.855184 (E_RNA) where: Base-Base interactions energy: -61.589 where: short stacking energy: -52.287 Base-Backbone interact. energy: -0.743 local terms energy: -93.524000 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -5.338 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -537.410403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.410403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.410403 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -160.020 Base-Backbone interact. energy: -1.199 local terms energy: -172.284935 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -46.704 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -511.667846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.667846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.667846 (E_RNA) where: Base-Base interactions energy: -325.730 where: short stacking energy: -165.518 Base-Backbone interact. energy: 0.734 local terms energy: -186.672262 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -52.794 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -458.571637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.571637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.571637 (E_RNA) where: Base-Base interactions energy: -303.562 where: short stacking energy: -135.813 Base-Backbone interact. energy: -1.659 local terms energy: -153.349974 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -451.958092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.958092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.958092 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -137.581 Base-Backbone interact. energy: -1.466 local terms energy: -137.064119 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -28.728 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -423.178429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.178429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.178429 (E_RNA) where: Base-Base interactions energy: -275.043 where: short stacking energy: -124.183 Base-Backbone interact. energy: 0.620 local terms energy: -148.755345 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -416.133972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.133972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.133972 (E_RNA) where: Base-Base interactions energy: -264.889 where: short stacking energy: -110.255 Base-Backbone interact. energy: -0.793 local terms energy: -150.452230 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -28.701 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -412.123959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.123959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.123959 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -123.734 Base-Backbone interact. energy: -0.079 local terms energy: -139.284226 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -27.442 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: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -337.846729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.846729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.846729 (E_RNA) where: Base-Base interactions energy: -204.431 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.993 local terms energy: -132.422126 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.085 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: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -170.092608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.092608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.092608 (E_RNA) where: Base-Base interactions energy: -69.161 where: short stacking energy: -47.914 Base-Backbone interact. energy: -0.499 local terms energy: -100.432526 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: 11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -151.652221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.652221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.652221 (E_RNA) where: Base-Base interactions energy: -61.514 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.706 local terms energy: -89.432291 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -8.222 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -538.011892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.011892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011892 (E_RNA) where: Base-Base interactions energy: -360.879 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.540 local terms energy: -176.592947 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -512.097388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.097388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.097388 (E_RNA) where: Base-Base interactions energy: -328.273 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.078 local terms energy: -183.746532 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -471.670200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.670200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.670200 (E_RNA) where: Base-Base interactions energy: -308.617 where: short stacking energy: -131.782 Base-Backbone interact. energy: -0.941 local terms energy: -162.111782 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -436.565197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.565197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.565197 (E_RNA) where: Base-Base interactions energy: -286.282 where: short stacking energy: -125.151 Base-Backbone interact. energy: 1.262 local terms energy: -151.545953 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -409.273381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.273381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.273381 (E_RNA) where: Base-Base interactions energy: -270.028 where: short stacking energy: -121.813 Base-Backbone interact. energy: -0.280 local terms energy: -138.965346 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -25.007 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -411.852780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.852780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.852780 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.370 local terms energy: -146.763914 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -26.563 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: 129 Temperature: 1.200000 Total energy: -399.729635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.729635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.729635 (E_RNA) where: Base-Base interactions energy: -261.478 where: short stacking energy: -103.272 Base-Backbone interact. energy: -0.892 local terms energy: -137.359720 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -21.194 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: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -314.071596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.071596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.071596 (E_RNA) where: Base-Base interactions energy: -184.901 where: short stacking energy: -89.217 Base-Backbone interact. energy: -0.232 local terms energy: -128.938212 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -22.666 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -152.556871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.556871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.556871 (E_RNA) where: Base-Base interactions energy: -45.764 where: short stacking energy: -37.441 Base-Backbone interact. energy: -0.842 local terms energy: -105.951070 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -152.925756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.925756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.925756 (E_RNA) where: Base-Base interactions energy: -58.862 where: short stacking energy: -40.021 Base-Backbone interact. energy: 0.267 local terms energy: -94.331022 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: 11.508 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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -555.654118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.654118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654118 (E_RNA) where: Base-Base interactions energy: -375.110 where: short stacking energy: -151.257 Base-Backbone interact. energy: -1.211 local terms energy: -179.333704 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -510.843820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.843820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.843820 (E_RNA) where: Base-Base interactions energy: -338.224 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.626 local terms energy: -171.993972 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -445.891623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.891623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.891623 (E_RNA) where: Base-Base interactions energy: -286.254 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.325 local terms energy: -159.312257 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -40.439 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -442.225663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.225663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.225663 (E_RNA) where: Base-Base interactions energy: -290.026 where: short stacking energy: -119.013 Base-Backbone interact. energy: -0.985 local terms energy: -151.214448 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -441.289964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.289964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.289964 (E_RNA) where: Base-Base interactions energy: -284.669 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.111 local terms energy: -156.509764 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -412.323055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.323055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.323055 (E_RNA) where: Base-Base interactions energy: -270.842 where: short stacking energy: -121.864 Base-Backbone interact. energy: 0.062 local terms energy: -141.542443 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -29.049 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -408.282404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.282404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.282404 (E_RNA) where: Base-Base interactions energy: -268.360 where: short stacking energy: -106.976 Base-Backbone interact. energy: -0.983 local terms energy: -138.939352 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -298.177037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.177037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.177037 (E_RNA) where: Base-Base interactions energy: -171.402 where: short stacking energy: -80.723 Base-Backbone interact. energy: -1.618 local terms energy: -125.156306 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -14.893 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -167.559883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.559883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.559883 (E_RNA) where: Base-Base interactions energy: -54.781 where: short stacking energy: -38.208 Base-Backbone interact. energy: -2.324 local terms energy: -110.454452 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -14.571 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -152.752981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.752981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.752981 (E_RNA) where: Base-Base interactions energy: -65.947 where: short stacking energy: -51.039 Base-Backbone interact. energy: 0.605 local terms energy: -87.411446 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -545.375781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.375781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.375781 (E_RNA) where: Base-Base interactions energy: -362.340 where: short stacking energy: -160.332 Base-Backbone interact. energy: -1.123 local terms energy: -181.913490 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -513.555387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.555387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.555387 (E_RNA) where: Base-Base interactions energy: -335.704 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.678 local terms energy: -177.173937 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -52.968 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: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -482.311745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.311745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311745 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.213 local terms energy: -157.732133 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -38.313 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -430.784835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.784835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.784835 (E_RNA) where: Base-Base interactions energy: -279.486 where: short stacking energy: -127.370 Base-Backbone interact. energy: 0.451 local terms energy: -151.750000 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -455.014926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.014926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.014926 (E_RNA) where: Base-Base interactions energy: -295.343 where: short stacking energy: -128.987 Base-Backbone interact. energy: -2.101 local terms energy: -157.570600 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -415.236901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.236901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.236901 (E_RNA) where: Base-Base interactions energy: -262.839 where: short stacking energy: -116.218 Base-Backbone interact. energy: 0.407 local terms energy: -152.804612 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -390.074633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.074633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.074633 (E_RNA) where: Base-Base interactions energy: -254.955 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.393 local terms energy: -134.726792 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -294.616556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.616556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.616556 (E_RNA) where: Base-Base interactions energy: -183.311 where: short stacking energy: -84.287 Base-Backbone interact. energy: -1.034 local terms energy: -110.271555 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -17.452 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -173.816870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.816870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.816870 (E_RNA) where: Base-Base interactions energy: -55.966 where: short stacking energy: -53.653 Base-Backbone interact. energy: -0.413 local terms energy: -117.438260 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -3.575 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -184.032401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.032401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.032401 (E_RNA) where: Base-Base interactions energy: -80.537 where: short stacking energy: -33.475 Base-Backbone interact. energy: 2.727 local terms energy: -106.222810 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: 2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -531.799548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.799548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.799548 (E_RNA) where: Base-Base interactions energy: -348.484 where: short stacking energy: -161.336 Base-Backbone interact. energy: -1.618 local terms energy: -181.698073 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -525.248980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.248980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.248980 (E_RNA) where: Base-Base interactions energy: -339.329 where: short stacking energy: -170.226 Base-Backbone interact. energy: -1.404 local terms energy: -184.516288 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -461.463818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.463818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.463818 (E_RNA) where: Base-Base interactions energy: -303.790 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.466 local terms energy: -157.208133 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -420.839003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.839003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.839003 (E_RNA) where: Base-Base interactions energy: -270.770 where: short stacking energy: -130.448 Base-Backbone interact. energy: -0.200 local terms energy: -149.869136 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -33.105 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -432.931134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.931134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.931134 (E_RNA) where: Base-Base interactions energy: -267.294 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.508 local terms energy: -165.128862 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -420.941027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.941027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.941027 (E_RNA) where: Base-Base interactions energy: -293.117 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.593 local terms energy: -127.231459 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -375.201422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.201422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.201422 (E_RNA) where: Base-Base interactions energy: -248.221 where: short stacking energy: -109.874 Base-Backbone interact. energy: -0.355 local terms energy: -126.625311 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -24.683 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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -271.429778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.429778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.429778 (E_RNA) where: Base-Base interactions energy: -158.784 where: short stacking energy: -69.101 Base-Backbone interact. energy: 1.448 local terms energy: -114.094020 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -208.909809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.909809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.909809 (E_RNA) where: Base-Base interactions energy: -110.608 where: short stacking energy: -49.979 Base-Backbone interact. energy: -0.320 local terms energy: -97.982245 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -5.585 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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -152.979679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.979679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.979679 (E_RNA) where: Base-Base interactions energy: -66.089 where: short stacking energy: -51.206 Base-Backbone interact. energy: -0.716 local terms energy: -86.175182 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: 3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -543.179246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.179246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.179246 (E_RNA) where: Base-Base interactions energy: -367.144 where: short stacking energy: -155.508 Base-Backbone interact. energy: -1.581 local terms energy: -174.454018 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -536.387506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.387506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.387506 (E_RNA) where: Base-Base interactions energy: -345.849 where: short stacking energy: -180.269 Base-Backbone interact. energy: 1.052 local terms energy: -191.591338 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -56.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -467.227595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.227595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.227595 (E_RNA) where: Base-Base interactions energy: -296.766 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.890 local terms energy: -169.571016 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -41.306 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -436.165345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.165345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.165345 (E_RNA) where: Base-Base interactions energy: -277.887 where: short stacking energy: -128.178 Base-Backbone interact. energy: -1.015 local terms energy: -157.263743 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -37.244 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -431.668490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.668490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.668490 (E_RNA) where: Base-Base interactions energy: -271.215 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.885 local terms energy: -159.568584 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -29.883 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -398.945293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.945293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.945293 (E_RNA) where: Base-Base interactions energy: -261.824 where: short stacking energy: -119.478 Base-Backbone interact. energy: -0.457 local terms energy: -136.663545 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -408.289812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.289812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.289812 (E_RNA) where: Base-Base interactions energy: -285.975 where: short stacking energy: -113.211 Base-Backbone interact. energy: 3.010 local terms energy: -125.324660 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -23.014 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: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -281.048729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.048729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.048729 (E_RNA) where: Base-Base interactions energy: -175.589 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.915 local terms energy: -104.545210 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -264.473590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.473590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.473590 (E_RNA) where: Base-Base interactions energy: -156.939 where: short stacking energy: -79.567 Base-Backbone interact. energy: 1.771 local terms energy: -109.305162 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -156.097589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.097589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.097589 (E_RNA) where: Base-Base interactions energy: -55.503 where: short stacking energy: -38.577 Base-Backbone interact. energy: 1.085 local terms energy: -101.680105 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -547.468188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.468188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468188 (E_RNA) where: Base-Base interactions energy: -371.160 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.891 local terms energy: -175.417693 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -46.838 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -530.311424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.311424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.311424 (E_RNA) where: Base-Base interactions energy: -347.369 where: short stacking energy: -175.106 Base-Backbone interact. energy: -0.954 local terms energy: -181.989085 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -460.297478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.297478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.297478 (E_RNA) where: Base-Base interactions energy: -297.655 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.815 local terms energy: -161.827738 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -44.454 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: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -444.664644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.664644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.664644 (E_RNA) where: Base-Base interactions energy: -291.746 where: short stacking energy: -132.011 Base-Backbone interact. energy: 0.618 local terms energy: -153.536586 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -433.077706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.077706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.077706 (E_RNA) where: Base-Base interactions energy: -282.171 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.427 local terms energy: -150.480023 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -408.967517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.967517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.967517 (E_RNA) where: Base-Base interactions energy: -266.871 where: short stacking energy: -134.192 Base-Backbone interact. energy: -0.099 local terms energy: -141.997373 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -382.425186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.425186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.425186 (E_RNA) where: Base-Base interactions energy: -251.313 where: short stacking energy: -96.772 Base-Backbone interact. energy: -1.505 local terms energy: -129.607334 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -332.520707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.520707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.520707 (E_RNA) where: Base-Base interactions energy: -202.584 where: short stacking energy: -92.485 Base-Backbone interact. energy: 0.679 local terms energy: -130.616055 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -281.640398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.640398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.640398 (E_RNA) where: Base-Base interactions energy: -167.047 where: short stacking energy: -93.884 Base-Backbone interact. energy: -0.276 local terms energy: -114.317852 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -142.892307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.892307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.892307 (E_RNA) where: Base-Base interactions energy: -48.900 where: short stacking energy: -44.014 Base-Backbone interact. energy: 0.244 local terms energy: -94.235789 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -533.829687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.829687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.829687 (E_RNA) where: Base-Base interactions energy: -358.834 where: short stacking energy: -149.792 Base-Backbone interact. energy: 0.108 local terms energy: -175.103368 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -520.828920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.828920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.828920 (E_RNA) where: Base-Base interactions energy: -342.526 where: short stacking energy: -179.065 Base-Backbone interact. energy: 0.613 local terms energy: -178.916373 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.684 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -437.849230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.849230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.849230 (E_RNA) where: Base-Base interactions energy: -280.604 where: short stacking energy: -141.018 Base-Backbone interact. energy: 0.569 local terms energy: -157.814285 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -40.335 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -433.459758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.459758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.459758 (E_RNA) where: Base-Base interactions energy: -279.574 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.337 local terms energy: -153.548738 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -31.535 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: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -421.174460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.174460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.174460 (E_RNA) where: Base-Base interactions energy: -277.108 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.180 local terms energy: -143.886951 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -419.419670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.419670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.419670 (E_RNA) where: Base-Base interactions energy: -272.765 where: short stacking energy: -116.786 Base-Backbone interact. energy: 0.049 local terms energy: -146.703748 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -392.119271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.119271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.119271 (E_RNA) where: Base-Base interactions energy: -253.280 where: short stacking energy: -104.080 Base-Backbone interact. energy: -1.721 local terms energy: -137.117633 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -309.269489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.269489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.269489 (E_RNA) where: Base-Base interactions energy: -180.841 where: short stacking energy: -81.492 Base-Backbone interact. energy: -0.894 local terms energy: -127.535253 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -17.542 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: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -238.961420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.961420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.961420 (E_RNA) where: Base-Base interactions energy: -134.968 where: short stacking energy: -63.742 Base-Backbone interact. energy: -0.428 local terms energy: -103.565535 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -19.944 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: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -145.488906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.488906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.488906 (E_RNA) where: Base-Base interactions energy: -53.301 where: short stacking energy: -39.861 Base-Backbone interact. energy: -0.559 local terms energy: -91.628968 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -529.570568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.570568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.570568 (E_RNA) where: Base-Base interactions energy: -338.743 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.214 local terms energy: -190.613162 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -55.579 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -517.579370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.579370 (E_RNA) where: Base-Base interactions energy: -336.755 where: short stacking energy: -149.998 Base-Backbone interact. energy: -2.182 local terms energy: -178.642634 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -462.299690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.299690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.299690 (E_RNA) where: Base-Base interactions energy: -297.334 where: short stacking energy: -150.887 Base-Backbone interact. energy: -1.772 local terms energy: -163.193807 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -445.045583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.045583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.045583 (E_RNA) where: Base-Base interactions energy: -287.485 where: short stacking energy: -128.406 Base-Backbone interact. energy: -0.520 local terms energy: -157.040831 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -414.181279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.181279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.181279 (E_RNA) where: Base-Base interactions energy: -255.334 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.466 local terms energy: -158.381971 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -29.603 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: 136 Temperature: 1.150000 Total energy: -405.621281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.621281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.621281 (E_RNA) where: Base-Base interactions energy: -256.475 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.397 local terms energy: -148.749182 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -335.166142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.166142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.166142 (E_RNA) where: Base-Base interactions energy: -205.628 where: short stacking energy: -89.415 Base-Backbone interact. energy: 5.701 local terms energy: -135.238672 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -359.818438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.818438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.818438 (E_RNA) where: Base-Base interactions energy: -249.398 where: short stacking energy: -100.222 Base-Backbone interact. energy: -0.713 local terms energy: -109.707581 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -16.774 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -247.624391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.624391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.624391 (E_RNA) where: Base-Base interactions energy: -141.322 where: short stacking energy: -62.399 Base-Backbone interact. energy: -0.951 local terms energy: -105.351497 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: 3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -158.435694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.435694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.435694 (E_RNA) where: Base-Base interactions energy: -46.846 where: short stacking energy: -37.524 Base-Backbone interact. energy: -0.343 local terms energy: -111.246491 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -539.401054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.401054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.401054 (E_RNA) where: Base-Base interactions energy: -358.923 where: short stacking energy: -181.850 Base-Backbone interact. energy: -0.379 local terms energy: -180.098564 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -485.195086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.195086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.195086 (E_RNA) where: Base-Base interactions energy: -324.134 where: short stacking energy: -145.413 Base-Backbone interact. energy: -1.538 local terms energy: -159.522839 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -519.958508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.958508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.958508 (E_RNA) where: Base-Base interactions energy: -338.493 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.096 local terms energy: -181.370179 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -445.218527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.218527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.218527 (E_RNA) where: Base-Base interactions energy: -287.296 where: short stacking energy: -120.564 Base-Backbone interact. energy: -0.450 local terms energy: -157.471930 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -421.326327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.326327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.326327 (E_RNA) where: Base-Base interactions energy: -280.634 where: short stacking energy: -128.356 Base-Backbone interact. energy: 0.435 local terms energy: -141.126540 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -410.078374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.078374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.078374 (E_RNA) where: Base-Base interactions energy: -257.756 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.441 local terms energy: -151.881529 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -383.885815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.885815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.885815 (E_RNA) where: Base-Base interactions energy: -251.702 where: short stacking energy: -118.864 Base-Backbone interact. energy: -0.743 local terms energy: -131.441065 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -291.742502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.742502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.742502 (E_RNA) where: Base-Base interactions energy: -176.335 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.756 local terms energy: -114.651525 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -230.248278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.248278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.248278 (E_RNA) where: Base-Base interactions energy: -121.635 where: short stacking energy: -58.773 Base-Backbone interact. energy: -2.322 local terms energy: -106.290647 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -6.286 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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -157.878084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.878084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.878084 (E_RNA) where: Base-Base interactions energy: -61.764 where: short stacking energy: -61.369 Base-Backbone interact. energy: -0.243 local terms energy: -95.870257 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -536.530565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.530565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.530565 (E_RNA) where: Base-Base interactions energy: -341.025 where: short stacking energy: -169.124 Base-Backbone interact. energy: -2.542 local terms energy: -192.963219 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -499.184921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.184921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.184921 (E_RNA) where: Base-Base interactions energy: -339.444 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.795 local terms energy: -158.945521 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -520.120964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.120964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.120964 (E_RNA) where: Base-Base interactions energy: -355.355 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.447 local terms energy: -164.319108 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -453.918148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.918148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.918148 (E_RNA) where: Base-Base interactions energy: -297.615 where: short stacking energy: -130.141 Base-Backbone interact. energy: 0.905 local terms energy: -157.207546 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -37.842 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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -423.845106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.845106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.845106 (E_RNA) where: Base-Base interactions energy: -285.336 where: short stacking energy: -124.986 Base-Backbone interact. energy: -1.036 local terms energy: -137.472348 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -421.228277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.228277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.228277 (E_RNA) where: Base-Base interactions energy: -256.315 where: short stacking energy: -123.097 Base-Backbone interact. energy: -1.416 local terms energy: -163.496926 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -33.211 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -367.446477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.446477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.446477 (E_RNA) where: Base-Base interactions energy: -227.054 where: short stacking energy: -94.623 Base-Backbone interact. energy: 2.276 local terms energy: -142.668701 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -25.109 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -291.391452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.391452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.391452 (E_RNA) where: Base-Base interactions energy: -174.816 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.516 local terms energy: -116.059165 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -158.923154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.923154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.923154 (E_RNA) where: Base-Base interactions energy: -65.583 where: short stacking energy: -40.750 Base-Backbone interact. energy: 2.223 local terms energy: -95.563183 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: 4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -147.581367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.581367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.581367 (E_RNA) where: Base-Base interactions energy: -40.183 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.556 local terms energy: -106.842823 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -13.636 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -540.075012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.075012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.075012 (E_RNA) where: Base-Base interactions energy: -350.629 where: short stacking energy: -177.259 Base-Backbone interact. energy: -0.070 local terms energy: -189.376185 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -57.372 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -525.627049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.627049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.627049 (E_RNA) where: Base-Base interactions energy: -354.793 where: short stacking energy: -147.014 Base-Backbone interact. energy: 1.564 local terms energy: -172.397954 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -450.245531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.245531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.245531 (E_RNA) where: Base-Base interactions energy: -297.121 where: short stacking energy: -128.420 Base-Backbone interact. energy: 0.094 local terms energy: -153.218897 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -38.177 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -444.177462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.177462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.177462 (E_RNA) where: Base-Base interactions energy: -288.237 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.838 local terms energy: -155.101755 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -39.415 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -417.182152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.182152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.182152 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -113.470 Base-Backbone interact. energy: -1.525 local terms energy: -149.318852 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -25.474 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -404.664532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.664532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.664532 (E_RNA) where: Base-Base interactions energy: -262.420 where: short stacking energy: -114.368 Base-Backbone interact. energy: -0.556 local terms energy: -141.688589 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -386.135397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.135397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.135397 (E_RNA) where: Base-Base interactions energy: -252.679 where: short stacking energy: -104.984 Base-Backbone interact. energy: 0.315 local terms energy: -133.772029 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -291.827550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.827550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.827550 (E_RNA) where: Base-Base interactions energy: -169.400 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.144 local terms energy: -122.282974 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -146.796237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.796237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.796237 (E_RNA) where: Base-Base interactions energy: -43.675 where: short stacking energy: -43.675 Base-Backbone interact. energy: -0.327 local terms energy: -102.794106 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -0.134 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: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -140.503617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.503617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.503617 (E_RNA) where: Base-Base interactions energy: -52.723 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.355 local terms energy: -87.425636 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: 8.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -537.544183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544183 (E_RNA) where: Base-Base interactions energy: -354.505 where: short stacking energy: -166.950 Base-Backbone interact. energy: -1.100 local terms energy: -181.939311 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -546.239178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.239178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239178 (E_RNA) where: Base-Base interactions energy: -349.161 where: short stacking energy: -177.291 Base-Backbone interact. energy: -0.019 local terms energy: -197.059194 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -59.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -474.391401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.391401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.391401 (E_RNA) where: Base-Base interactions energy: -305.905 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.901 local terms energy: -167.585225 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -434.217296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.217296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.217296 (E_RNA) where: Base-Base interactions energy: -276.688 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.592 local terms energy: -156.937372 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -406.458440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.458440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.458440 (E_RNA) where: Base-Base interactions energy: -247.400 where: short stacking energy: -109.764 Base-Backbone interact. energy: -1.577 local terms energy: -157.480999 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -34.656 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -401.886548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.886548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.886548 (E_RNA) where: Base-Base interactions energy: -253.711 where: short stacking energy: -115.039 Base-Backbone interact. energy: -0.472 local terms energy: -147.703978 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -388.296155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.296155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.296155 (E_RNA) where: Base-Base interactions energy: -249.587 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.024 local terms energy: -138.685885 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -28.504 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -333.516844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.516844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.516844 (E_RNA) where: Base-Base interactions energy: -207.084 where: short stacking energy: -88.555 Base-Backbone interact. energy: -0.033 local terms energy: -126.399344 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -177.059253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.059253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.059253 (E_RNA) where: Base-Base interactions energy: -71.326 where: short stacking energy: -64.205 Base-Backbone interact. energy: 2.863 local terms energy: -108.595558 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -17.791 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: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -167.859995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.859995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.859995 (E_RNA) where: Base-Base interactions energy: -70.434 where: short stacking energy: -50.252 Base-Backbone interact. energy: 0.771 local terms energy: -98.197616 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -7.359 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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -539.390510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.390510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.390510 (E_RNA) where: Base-Base interactions energy: -353.960 where: short stacking energy: -158.930 Base-Backbone interact. energy: 0.249 local terms energy: -185.679793 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -55.351 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: 141 Temperature: 0.950000 Total energy: -542.491113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.491113 (E_RNA) where: Base-Base interactions energy: -344.527 where: short stacking energy: -180.493 Base-Backbone interact. energy: -0.366 local terms energy: -197.598283 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -467.273728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.273728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.273728 (E_RNA) where: Base-Base interactions energy: -308.958 where: short stacking energy: -149.492 Base-Backbone interact. energy: 4.726 local terms energy: -163.042375 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -40.189 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: 141 Temperature: 1.050000 Total energy: -433.397217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.397217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.397217 (E_RNA) where: Base-Base interactions energy: -282.151 where: short stacking energy: -124.675 Base-Backbone interact. energy: -1.207 local terms energy: -150.039050 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -417.030225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.030225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.030225 (E_RNA) where: Base-Base interactions energy: -268.895 where: short stacking energy: -115.572 Base-Backbone interact. energy: -0.404 local terms energy: -147.731794 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -30.362 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -426.289736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.289736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.289736 (E_RNA) where: Base-Base interactions energy: -274.945 where: short stacking energy: -119.101 Base-Backbone interact. energy: -0.626 local terms energy: -150.719244 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -34.680 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: 141 Temperature: 1.200000 Total energy: -363.514515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.514515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.514515 (E_RNA) where: Base-Base interactions energy: -217.417 where: short stacking energy: -95.419 Base-Backbone interact. energy: -0.331 local terms energy: -145.766277 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -361.448443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.448443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.448443 (E_RNA) where: Base-Base interactions energy: -230.977 where: short stacking energy: -97.152 Base-Backbone interact. energy: 0.905 local terms energy: -131.375914 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -164.788819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.788819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.788819 (E_RNA) where: Base-Base interactions energy: -57.514 where: short stacking energy: -42.324 Base-Backbone interact. energy: -0.671 local terms energy: -106.604555 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: 3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -143.972566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.972566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.972566 (E_RNA) where: Base-Base interactions energy: -32.805 where: short stacking energy: -32.805 Base-Backbone interact. energy: -1.011 local terms energy: -110.156048 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: 4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -543.963947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963947 (E_RNA) where: Base-Base interactions energy: -366.199 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.446 local terms energy: -177.318987 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -49.443 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: 142 Temperature: 0.950000 Total energy: -525.023747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.023747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.023747 (E_RNA) where: Base-Base interactions energy: -339.369 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.091 local terms energy: -185.564378 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -469.320479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.320479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.320479 (E_RNA) where: Base-Base interactions energy: -306.009 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.248 local terms energy: -163.063406 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -443.980631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.980631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.980631 (E_RNA) where: Base-Base interactions energy: -286.844 where: short stacking energy: -131.806 Base-Backbone interact. energy: -0.132 local terms energy: -157.004549 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -428.235017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.235017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.235017 (E_RNA) where: Base-Base interactions energy: -284.925 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.167 local terms energy: -143.142701 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -393.690881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.690881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.690881 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -110.769 Base-Backbone interact. energy: 0.385 local terms energy: -149.635358 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -371.968737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.968737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.968737 (E_RNA) where: Base-Base interactions energy: -250.949 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.170 local terms energy: -120.850163 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -29.327 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: 142 Temperature: 1.250000 Total energy: -363.913207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.913207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913207 (E_RNA) where: Base-Base interactions energy: -237.734 where: short stacking energy: -93.983 Base-Backbone interact. energy: -1.610 local terms energy: -124.568538 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -21.506 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -177.905096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.905096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.905096 (E_RNA) where: Base-Base interactions energy: -61.535 where: short stacking energy: -60.337 Base-Backbone interact. energy: -0.437 local terms energy: -115.933486 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -155.642866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.642866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.642866 (E_RNA) where: Base-Base interactions energy: -52.159 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.303 local terms energy: -103.180277 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -528.817120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.817120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.817120 (E_RNA) where: Base-Base interactions energy: -347.609 where: short stacking energy: -162.229 Base-Backbone interact. energy: -1.517 local terms energy: -179.691172 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -534.275225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275225 (E_RNA) where: Base-Base interactions energy: -351.937 where: short stacking energy: -176.464 Base-Backbone interact. energy: -0.528 local terms energy: -181.810201 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -473.427467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.427467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.427467 (E_RNA) where: Base-Base interactions energy: -304.723 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.948 local terms energy: -167.756531 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -456.327389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.327389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.327389 (E_RNA) where: Base-Base interactions energy: -287.784 where: short stacking energy: -142.105 Base-Backbone interact. energy: -1.216 local terms energy: -167.327300 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -417.881755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.881755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.881755 (E_RNA) where: Base-Base interactions energy: -260.534 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.056 local terms energy: -157.292586 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -395.104949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.104949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.104949 (E_RNA) where: Base-Base interactions energy: -261.067 where: short stacking energy: -122.289 Base-Backbone interact. energy: -1.017 local terms energy: -133.021219 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -25.677 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -368.677859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.677859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.677859 (E_RNA) where: Base-Base interactions energy: -244.641 where: short stacking energy: -106.615 Base-Backbone interact. energy: -1.138 local terms energy: -122.898610 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.383 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: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -367.847070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.847070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.847070 (E_RNA) where: Base-Base interactions energy: -248.579 where: short stacking energy: -103.509 Base-Backbone interact. energy: -0.529 local terms energy: -118.739187 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -25.139 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: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -170.425766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.425766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.425766 (E_RNA) where: Base-Base interactions energy: -83.639 where: short stacking energy: -43.762 Base-Backbone interact. energy: -0.765 local terms energy: -86.022341 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -6.770 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -150.430894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.430894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.430894 (E_RNA) where: Base-Base interactions energy: -39.715 where: short stacking energy: -37.597 Base-Backbone interact. energy: -0.388 local terms energy: -110.328160 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -538.803802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.803802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.803802 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.093 local terms energy: -190.141821 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -512.794037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.794037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.794037 (E_RNA) where: Base-Base interactions energy: -346.548 where: short stacking energy: -159.442 Base-Backbone interact. energy: 0.171 local terms energy: -166.417177 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -459.188807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.188807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.188807 (E_RNA) where: Base-Base interactions energy: -292.629 where: short stacking energy: -133.338 Base-Backbone interact. energy: -0.111 local terms energy: -166.448986 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -34.662 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: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -450.833215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.833215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.833215 (E_RNA) where: Base-Base interactions energy: -289.436 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.210 local terms energy: -161.187115 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -414.924054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.924054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.924054 (E_RNA) where: Base-Base interactions energy: -274.180 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.644 local terms energy: -140.099326 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -402.695765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.695765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.695765 (E_RNA) where: Base-Base interactions energy: -259.602 where: short stacking energy: -113.663 Base-Backbone interact. energy: -1.241 local terms energy: -141.852935 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -344.547720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.547720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.547720 (E_RNA) where: Base-Base interactions energy: -209.751 where: short stacking energy: -95.166 Base-Backbone interact. energy: -1.404 local terms energy: -133.392840 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -379.180892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.180892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.180892 (E_RNA) where: Base-Base interactions energy: -248.539 where: short stacking energy: -119.174 Base-Backbone interact. energy: -0.184 local terms energy: -130.458478 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -152.696222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.696222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.696222 (E_RNA) where: Base-Base interactions energy: -46.550 where: short stacking energy: -37.362 Base-Backbone interact. energy: 0.338 local terms energy: -106.483471 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -144.410186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.410186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.410186 (E_RNA) where: Base-Base interactions energy: -48.317 where: short stacking energy: -43.764 Base-Backbone interact. energy: -1.096 local terms energy: -94.996634 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: 2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -536.370815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.370815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.370815 (E_RNA) where: Base-Base interactions energy: -353.295 where: short stacking energy: -173.903 Base-Backbone interact. energy: 1.365 local terms energy: -184.440840 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -57.156 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -512.579275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.579275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.579275 (E_RNA) where: Base-Base interactions energy: -335.017 where: short stacking energy: -142.084 Base-Backbone interact. energy: 0.298 local terms energy: -177.860433 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -481.309538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.309538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.309538 (E_RNA) where: Base-Base interactions energy: -314.502 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.449 local terms energy: -166.357685 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -438.609667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.609667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.609667 (E_RNA) where: Base-Base interactions energy: -279.726 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.343 local terms energy: -158.541245 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -37.322 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -400.995995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.995995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.995995 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -109.237 Base-Backbone interact. energy: 0.722 local terms energy: -132.320640 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -24.616 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -381.805922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.805922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.805922 (E_RNA) where: Base-Base interactions energy: -248.440 where: short stacking energy: -103.078 Base-Backbone interact. energy: 0.521 local terms energy: -133.887472 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -370.740195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.740195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.740195 (E_RNA) where: Base-Base interactions energy: -225.444 where: short stacking energy: -109.008 Base-Backbone interact. energy: 0.263 local terms energy: -145.559259 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -286.203397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.203397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.203397 (E_RNA) where: Base-Base interactions energy: -164.049 where: short stacking energy: -75.677 Base-Backbone interact. energy: -0.837 local terms energy: -121.317244 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -13.761 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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -158.384193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.384193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.384193 (E_RNA) where: Base-Base interactions energy: -66.060 where: short stacking energy: -59.622 Base-Backbone interact. energy: 3.043 local terms energy: -95.367196 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -149.089386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.089386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.089386 (E_RNA) where: Base-Base interactions energy: -38.615 where: short stacking energy: -33.834 Base-Backbone interact. energy: 2.980 local terms energy: -113.454797 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -518.254429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.254429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.254429 (E_RNA) where: Base-Base interactions energy: -346.375 where: short stacking energy: -151.825 Base-Backbone interact. energy: 0.665 local terms energy: -172.544285 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -516.311104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.311104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.311104 (E_RNA) where: Base-Base interactions energy: -335.372 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.379 local terms energy: -180.560735 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -459.967593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.967593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.967593 (E_RNA) where: Base-Base interactions energy: -306.244 where: short stacking energy: -125.815 Base-Backbone interact. energy: -0.308 local terms energy: -153.415607 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -450.548191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.548191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.548191 (E_RNA) where: Base-Base interactions energy: -298.801 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.253 local terms energy: -151.493302 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -431.509441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.509441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.509441 (E_RNA) where: Base-Base interactions energy: -283.963 where: short stacking energy: -133.297 Base-Backbone interact. energy: -0.704 local terms energy: -146.842103 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -409.376151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.376151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.376151 (E_RNA) where: Base-Base interactions energy: -277.640 where: short stacking energy: -128.230 Base-Backbone interact. energy: -0.613 local terms energy: -131.122271 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -354.858109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.858109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.858109 (E_RNA) where: Base-Base interactions energy: -218.182 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.176 local terms energy: -136.500101 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -321.889460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.889460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.889460 (E_RNA) where: Base-Base interactions energy: -201.723 where: short stacking energy: -92.219 Base-Backbone interact. energy: 2.172 local terms energy: -122.339236 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -154.751346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.751346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.751346 (E_RNA) where: Base-Base interactions energy: -54.783 where: short stacking energy: -49.542 Base-Backbone interact. energy: -0.395 local terms energy: -99.572691 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -17.390 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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -151.063027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.063027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.063027 (E_RNA) where: Base-Base interactions energy: -45.707 where: short stacking energy: -37.784 Base-Backbone interact. energy: 0.869 local terms energy: -106.224599 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -0.009 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -523.054553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.054553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.054553 (E_RNA) where: Base-Base interactions energy: -357.972 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.956 local terms energy: -164.126076 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -521.439038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.439038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.439038 (E_RNA) where: Base-Base interactions energy: -340.024 where: short stacking energy: -175.480 Base-Backbone interact. energy: -0.246 local terms energy: -181.168974 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -462.186110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.186110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.186110 (E_RNA) where: Base-Base interactions energy: -295.929 where: short stacking energy: -143.423 Base-Backbone interact. energy: -0.237 local terms energy: -166.020312 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -416.515526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.515526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.515526 (E_RNA) where: Base-Base interactions energy: -278.147 where: short stacking energy: -130.567 Base-Backbone interact. energy: 3.091 local terms energy: -141.459720 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -32.550 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -421.381908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.381908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.381908 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -115.636 Base-Backbone interact. energy: -0.361 local terms energy: -155.205840 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -406.817494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.817494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.817494 (E_RNA) where: Base-Base interactions energy: -256.024 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.293 local terms energy: -150.500565 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -368.004987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.004987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.004987 (E_RNA) where: Base-Base interactions energy: -220.026 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.493 local terms energy: -147.485073 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -373.820022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.820022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.820022 (E_RNA) where: Base-Base interactions energy: -239.632 where: short stacking energy: -116.324 Base-Backbone interact. energy: -0.607 local terms energy: -133.580339 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.430 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -154.855801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.855801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.855801 (E_RNA) where: Base-Base interactions energy: -59.453 where: short stacking energy: -44.237 Base-Backbone interact. energy: -0.586 local terms energy: -94.816653 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -12.469 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -148.065998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.065998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.065998 (E_RNA) where: Base-Base interactions energy: -46.015 where: short stacking energy: -42.097 Base-Backbone interact. energy: -0.440 local terms energy: -101.611341 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: 3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -533.142640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.142640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142640 (E_RNA) where: Base-Base interactions energy: -349.637 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.017 local terms energy: -183.488537 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -56.385 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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -508.685771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.685771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685771 (E_RNA) where: Base-Base interactions energy: -335.519 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.475 local terms energy: -172.692421 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -450.103868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.103868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.103868 (E_RNA) where: Base-Base interactions energy: -286.551 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.825 local terms energy: -162.728226 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -428.792924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.792924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.792924 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.954 local terms energy: -161.689936 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -438.217390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.217390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.217390 (E_RNA) where: Base-Base interactions energy: -284.167 where: short stacking energy: -132.530 Base-Backbone interact. energy: -1.503 local terms energy: -152.547964 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -34.281 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: 148 Temperature: 1.150000 Total energy: -421.951200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.951200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.951200 (E_RNA) where: Base-Base interactions energy: -259.454 where: short stacking energy: -122.456 Base-Backbone interact. energy: -0.050 local terms energy: -162.446322 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -363.288829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.288829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.288829 (E_RNA) where: Base-Base interactions energy: -227.740 where: short stacking energy: -113.340 Base-Backbone interact. energy: -0.568 local terms energy: -134.980776 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -351.001412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.001412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.001412 (E_RNA) where: Base-Base interactions energy: -217.728 where: short stacking energy: -106.913 Base-Backbone interact. energy: -0.088 local terms energy: -133.186226 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -21.215 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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -165.786700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.786700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.786700 (E_RNA) where: Base-Base interactions energy: -70.648 where: short stacking energy: -42.021 Base-Backbone interact. energy: -0.139 local terms energy: -94.998903 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -20.493 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: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -150.693821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.693821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.693821 (E_RNA) where: Base-Base interactions energy: -56.765 where: short stacking energy: -52.407 Base-Backbone interact. energy: 0.170 local terms energy: -94.099552 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -538.705659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.705659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.705659 (E_RNA) where: Base-Base interactions energy: -340.696 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.219 local terms energy: -197.790980 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -53.826 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -520.022630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.022630 (E_RNA) where: Base-Base interactions energy: -347.224 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.744 local terms energy: -172.055220 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -453.515372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.515372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.515372 (E_RNA) where: Base-Base interactions energy: -288.769 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.130 local terms energy: -164.616629 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -458.379332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.379332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.379332 (E_RNA) where: Base-Base interactions energy: -283.432 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.755 local terms energy: -174.192446 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -36.807 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -439.824848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.824848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.824848 (E_RNA) where: Base-Base interactions energy: -276.548 where: short stacking energy: -139.110 Base-Backbone interact. energy: 5.954 local terms energy: -169.230848 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -411.211861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.211861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.211861 (E_RNA) where: Base-Base interactions energy: -262.472 where: short stacking energy: -122.509 Base-Backbone interact. energy: -0.254 local terms energy: -148.486519 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -29.579 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: 149 Temperature: 1.200000 Total energy: -374.899594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.899594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.899594 (E_RNA) where: Base-Base interactions energy: -236.009 where: short stacking energy: -100.853 Base-Backbone interact. energy: -0.907 local terms energy: -137.983771 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -359.659908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.659908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.659908 (E_RNA) where: Base-Base interactions energy: -227.648 where: short stacking energy: -113.145 Base-Backbone interact. energy: -0.966 local terms energy: -131.045558 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -23.731 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: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -160.681503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.681503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.681503 (E_RNA) where: Base-Base interactions energy: -50.247 where: short stacking energy: -45.467 Base-Backbone interact. energy: 0.195 local terms energy: -110.629946 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -11.448 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -146.780228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.780228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.780228 (E_RNA) where: Base-Base interactions energy: -37.317 where: short stacking energy: -37.317 Base-Backbone interact. energy: -1.186 local terms energy: -108.277021 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: 4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -542.127050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.127050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.127050 (E_RNA) where: Base-Base interactions energy: -359.949 where: short stacking energy: -188.286 Base-Backbone interact. energy: -0.120 local terms energy: -182.058800 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -517.563840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.563840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.563840 (E_RNA) where: Base-Base interactions energy: -334.858 where: short stacking energy: -154.186 Base-Backbone interact. energy: -1.725 local terms energy: -180.981055 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -462.815592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.815592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.815592 (E_RNA) where: Base-Base interactions energy: -294.339 where: short stacking energy: -138.687 Base-Backbone interact. energy: -2.055 local terms energy: -166.420888 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -40.170 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -459.534343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.534343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.534343 (E_RNA) where: Base-Base interactions energy: -296.742 where: short stacking energy: -133.838 Base-Backbone interact. energy: -0.162 local terms energy: -162.630652 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -427.699487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.699487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.699487 (E_RNA) where: Base-Base interactions energy: -283.655 where: short stacking energy: -135.545 Base-Backbone interact. energy: -1.343 local terms energy: -142.701221 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -413.197264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.197264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.197264 (E_RNA) where: Base-Base interactions energy: -266.507 where: short stacking energy: -132.091 Base-Backbone interact. energy: -0.569 local terms energy: -146.121239 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -376.521089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.521089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.521089 (E_RNA) where: Base-Base interactions energy: -249.138 where: short stacking energy: -104.076 Base-Backbone interact. energy: 0.515 local terms energy: -127.898906 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -25.784 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -357.522381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.522381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.522381 (E_RNA) where: Base-Base interactions energy: -227.311 where: short stacking energy: -101.471 Base-Backbone interact. energy: -1.582 local terms energy: -128.629185 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -174.869817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.869817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.869817 (E_RNA) where: Base-Base interactions energy: -76.910 where: short stacking energy: -44.587 Base-Backbone interact. energy: -0.416 local terms energy: -97.544443 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: 8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -151.218234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.218234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.218234 (E_RNA) where: Base-Base interactions energy: -59.042 where: short stacking energy: -35.297 Base-Backbone interact. energy: -2.146 local terms energy: -90.030180 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: 10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -528.041607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041607 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -177.010 Base-Backbone interact. energy: -0.161 local terms energy: -182.502222 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -516.632425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.632425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632425 (E_RNA) where: Base-Base interactions energy: -337.420 where: short stacking energy: -155.546 Base-Backbone interact. energy: -1.657 local terms energy: -177.555789 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -458.837508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.837508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.837508 (E_RNA) where: Base-Base interactions energy: -300.297 where: short stacking energy: -140.314 Base-Backbone interact. energy: -1.405 local terms energy: -157.135193 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -437.237668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.237668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.237668 (E_RNA) where: Base-Base interactions energy: -279.686 where: short stacking energy: -111.990 Base-Backbone interact. energy: -1.016 local terms energy: -156.535090 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -30.623 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -418.591200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.591200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.591200 (E_RNA) where: Base-Base interactions energy: -279.104 where: short stacking energy: -111.647 Base-Backbone interact. energy: -0.349 local terms energy: -139.137789 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -21.303 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -413.327183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.327183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.327183 (E_RNA) where: Base-Base interactions energy: -279.194 where: short stacking energy: -125.499 Base-Backbone interact. energy: -1.249 local terms energy: -132.884252 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -390.403281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.403281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.403281 (E_RNA) where: Base-Base interactions energy: -242.247 where: short stacking energy: -115.556 Base-Backbone interact. energy: -1.816 local terms energy: -146.340116 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -333.160596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.160596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.160596 (E_RNA) where: Base-Base interactions energy: -212.126 where: short stacking energy: -102.742 Base-Backbone interact. energy: -0.273 local terms energy: -120.762107 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -23.408 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: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -170.187088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.187088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.187088 (E_RNA) where: Base-Base interactions energy: -61.634 where: short stacking energy: -49.592 Base-Backbone interact. energy: -0.696 local terms energy: -107.856429 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -14.108 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -166.695504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.695504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.695504 (E_RNA) where: Base-Base interactions energy: -55.963 where: short stacking energy: -45.580 Base-Backbone interact. energy: -0.505 local terms energy: -110.228084 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -520.233586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.233586 (E_RNA) where: Base-Base interactions energy: -335.654 where: short stacking energy: -173.552 Base-Backbone interact. energy: 0.702 local terms energy: -185.281760 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -530.101257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.101257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.101257 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -166.833 Base-Backbone interact. energy: 0.584 local terms energy: -169.785135 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -473.263312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.263312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.263312 (E_RNA) where: Base-Base interactions energy: -317.984 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.042 local terms energy: -155.237352 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -41.925 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -438.844591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.844591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.844591 (E_RNA) where: Base-Base interactions energy: -288.537 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.715 local terms energy: -149.592985 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -437.741951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.741951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.741951 (E_RNA) where: Base-Base interactions energy: -295.823 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.721 local terms energy: -141.197912 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -420.952885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.952885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.952885 (E_RNA) where: Base-Base interactions energy: -276.262 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.619 local terms energy: -144.071732 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -343.679234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.679234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.679234 (E_RNA) where: Base-Base interactions energy: -217.168 where: short stacking energy: -101.499 Base-Backbone interact. energy: 0.447 local terms energy: -126.957588 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -351.469455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.469455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.469455 (E_RNA) where: Base-Base interactions energy: -224.615 where: short stacking energy: -108.959 Base-Backbone interact. energy: -0.643 local terms energy: -126.211130 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -164.166058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.166058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.166058 (E_RNA) where: Base-Base interactions energy: -62.323 where: short stacking energy: -53.937 Base-Backbone interact. energy: 2.207 local terms energy: -104.050023 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -151.651114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.651114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.651114 (E_RNA) where: Base-Base interactions energy: -49.999 where: short stacking energy: -45.723 Base-Backbone interact. energy: -0.756 local terms energy: -100.896149 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -17.732 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -534.788877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.788877 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -177.871 Base-Backbone interact. energy: -0.051 local terms energy: -179.837490 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -511.766246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.766246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.766246 (E_RNA) where: Base-Base interactions energy: -342.148 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.823 local terms energy: -168.794837 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -42.171 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -460.177561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.177561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.177561 (E_RNA) where: Base-Base interactions energy: -293.852 where: short stacking energy: -124.820 Base-Backbone interact. energy: -0.751 local terms energy: -165.574159 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -450.097513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.097513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.097513 (E_RNA) where: Base-Base interactions energy: -289.681 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.149 local terms energy: -160.266850 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -424.399384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.399384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.399384 (E_RNA) where: Base-Base interactions energy: -282.259 where: short stacking energy: -132.892 Base-Backbone interact. energy: -0.391 local terms energy: -141.749828 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -408.335186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.335186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.335186 (E_RNA) where: Base-Base interactions energy: -274.921 where: short stacking energy: -116.226 Base-Backbone interact. energy: 0.570 local terms energy: -133.983934 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -25.703 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -357.486434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.486434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.486434 (E_RNA) where: Base-Base interactions energy: -225.840 where: short stacking energy: -104.255 Base-Backbone interact. energy: -0.098 local terms energy: -131.549160 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -348.692086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.692086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.692086 (E_RNA) where: Base-Base interactions energy: -227.554 where: short stacking energy: -109.428 Base-Backbone interact. energy: 0.735 local terms energy: -121.872870 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -177.010561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.010561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.010561 (E_RNA) where: Base-Base interactions energy: -85.255 where: short stacking energy: -35.332 Base-Backbone interact. energy: -1.188 local terms energy: -90.566941 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -149.489706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.489706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.489706 (E_RNA) where: Base-Base interactions energy: -53.248 where: short stacking energy: -36.457 Base-Backbone interact. energy: -0.307 local terms energy: -95.935068 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: 2.979 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -539.347204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.347204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.347204 (E_RNA) where: Base-Base interactions energy: -353.038 where: short stacking energy: -179.452 Base-Backbone interact. energy: -0.567 local terms energy: -185.742253 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -513.357022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.357022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357022 (E_RNA) where: Base-Base interactions energy: -345.486 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.406 local terms energy: -167.465239 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -470.437021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.437021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.437021 (E_RNA) where: Base-Base interactions energy: -306.129 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.759 local terms energy: -163.548805 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -441.891701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.891701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.891701 (E_RNA) where: Base-Base interactions energy: -280.879 where: short stacking energy: -131.151 Base-Backbone interact. energy: -0.476 local terms energy: -160.536702 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -431.820035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.820035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.820035 (E_RNA) where: Base-Base interactions energy: -289.867 where: short stacking energy: -115.523 Base-Backbone interact. energy: -1.066 local terms energy: -140.887030 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -28.617 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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -405.618254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.618254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.618254 (E_RNA) where: Base-Base interactions energy: -263.998 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.338 local terms energy: -141.281958 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -316.417449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.417449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.417449 (E_RNA) where: Base-Base interactions energy: -203.177 where: short stacking energy: -95.362 Base-Backbone interact. energy: -0.348 local terms energy: -112.892229 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -18.154 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: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -339.607860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.607860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.607860 (E_RNA) where: Base-Base interactions energy: -219.808 where: short stacking energy: -99.033 Base-Backbone interact. energy: 2.293 local terms energy: -122.092811 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -160.433784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.433784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.433784 (E_RNA) where: Base-Base interactions energy: -56.201 where: short stacking energy: -51.030 Base-Backbone interact. energy: -0.462 local terms energy: -103.771145 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -149.226445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.226445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.226445 (E_RNA) where: Base-Base interactions energy: -47.467 where: short stacking energy: -39.705 Base-Backbone interact. energy: 0.421 local terms energy: -102.180607 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: 3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -523.510008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.510008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.510008 (E_RNA) where: Base-Base interactions energy: -337.170 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.372 local terms energy: -185.968677 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -534.627424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.627424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627424 (E_RNA) where: Base-Base interactions energy: -353.475 where: short stacking energy: -163.938 Base-Backbone interact. energy: -1.075 local terms energy: -180.077524 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -459.609981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.609981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.609981 (E_RNA) where: Base-Base interactions energy: -301.619 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.007 local terms energy: -157.984372 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -43.105 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -426.402099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.402099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.402099 (E_RNA) where: Base-Base interactions energy: -277.438 where: short stacking energy: -130.668 Base-Backbone interact. energy: 0.057 local terms energy: -149.021180 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -423.727954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.727954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.727954 (E_RNA) where: Base-Base interactions energy: -284.528 where: short stacking energy: -132.341 Base-Backbone interact. energy: -0.182 local terms energy: -139.017710 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -401.256026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.256026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.256026 (E_RNA) where: Base-Base interactions energy: -254.136 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.206 local terms energy: -146.914263 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -30.970 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: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -298.435281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.435281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.435281 (E_RNA) where: Base-Base interactions energy: -170.952 where: short stacking energy: -88.416 Base-Backbone interact. energy: -1.846 local terms energy: -125.637647 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -18.842 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -352.038679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.038679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.038679 (E_RNA) where: Base-Base interactions energy: -228.240 where: short stacking energy: -94.380 Base-Backbone interact. energy: -0.690 local terms energy: -123.108479 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -163.066124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.066124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.066124 (E_RNA) where: Base-Base interactions energy: -64.602 where: short stacking energy: -51.750 Base-Backbone interact. energy: -0.256 local terms energy: -98.208963 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -14.747 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -150.253418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.253418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.253418 (E_RNA) where: Base-Base interactions energy: -54.941 where: short stacking energy: -54.941 Base-Backbone interact. energy: -0.444 local terms energy: -94.868498 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -11.412 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: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -526.522595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.522595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.522595 (E_RNA) where: Base-Base interactions energy: -339.875 where: short stacking energy: -169.413 Base-Backbone interact. energy: 0.973 local terms energy: -187.620049 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -52.520 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -511.333252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.333252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.333252 (E_RNA) where: Base-Base interactions energy: -344.879 where: short stacking energy: -153.120 Base-Backbone interact. energy: -1.802 local terms energy: -164.652825 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -456.419513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.419513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.419513 (E_RNA) where: Base-Base interactions energy: -289.021 where: short stacking energy: -137.297 Base-Backbone interact. energy: -0.487 local terms energy: -166.911474 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -33.499 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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -444.016464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.016464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.016464 (E_RNA) where: Base-Base interactions energy: -287.021 where: short stacking energy: -129.668 Base-Backbone interact. energy: -1.197 local terms energy: -155.798696 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -407.807945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.807945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.807945 (E_RNA) where: Base-Base interactions energy: -262.140 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.153 local terms energy: -145.515118 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -28.198 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: 156 Temperature: 1.150000 Total energy: -403.087786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.087786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.087786 (E_RNA) where: Base-Base interactions energy: -269.573 where: short stacking energy: -118.147 Base-Backbone interact. energy: -0.845 local terms energy: -132.669299 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -389.147241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.147241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.147241 (E_RNA) where: Base-Base interactions energy: -251.827 where: short stacking energy: -109.173 Base-Backbone interact. energy: -0.522 local terms energy: -136.798113 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -26.979 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: 156 Temperature: 1.250000 Total energy: -283.145790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.145790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.145790 (E_RNA) where: Base-Base interactions energy: -163.334 where: short stacking energy: -81.802 Base-Backbone interact. energy: 0.239 local terms energy: -120.051698 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -13.942 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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -173.063225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.063225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.063225 (E_RNA) where: Base-Base interactions energy: -51.791 where: short stacking energy: -50.819 Base-Backbone interact. energy: -0.603 local terms energy: -120.669148 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -144.020090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.020090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.020090 (E_RNA) where: Base-Base interactions energy: -38.148 where: short stacking energy: -33.570 Base-Backbone interact. energy: 1.706 local terms energy: -107.577733 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -527.817742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.817742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.817742 (E_RNA) where: Base-Base interactions energy: -345.169 where: short stacking energy: -176.623 Base-Backbone interact. energy: 0.049 local terms energy: -182.697747 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -513.627441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.627441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.627441 (E_RNA) where: Base-Base interactions energy: -339.115 where: short stacking energy: -150.149 Base-Backbone interact. energy: -2.005 local terms energy: -172.506869 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -46.343 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -476.573632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.573632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.573632 (E_RNA) where: Base-Base interactions energy: -308.630 where: short stacking energy: -137.166 Base-Backbone interact. energy: -1.872 local terms energy: -166.071715 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -452.447667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.447667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.447667 (E_RNA) where: Base-Base interactions energy: -296.516 where: short stacking energy: -126.769 Base-Backbone interact. energy: 2.566 local terms energy: -158.497633 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -35.702 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: 157 Temperature: 1.100000 Total energy: -420.368282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.368282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.368282 (E_RNA) where: Base-Base interactions energy: -272.316 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.126 local terms energy: -147.927129 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -29.637 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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -410.603355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.603355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.603355 (E_RNA) where: Base-Base interactions energy: -254.309 where: short stacking energy: -113.810 Base-Backbone interact. energy: 2.070 local terms energy: -158.364882 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -402.010502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.010502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.010502 (E_RNA) where: Base-Base interactions energy: -264.944 where: short stacking energy: -110.598 Base-Backbone interact. energy: -0.953 local terms energy: -136.113619 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -310.026670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.026670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.026670 (E_RNA) where: Base-Base interactions energy: -167.437 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.335 local terms energy: -142.255358 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -162.769387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.769387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.769387 (E_RNA) where: Base-Base interactions energy: -50.337 where: short stacking energy: -47.359 Base-Backbone interact. energy: -0.071 local terms energy: -112.361141 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -151.149662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.149662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.149662 (E_RNA) where: Base-Base interactions energy: -50.197 where: short stacking energy: -37.822 Base-Backbone interact. energy: -0.267 local terms energy: -100.686610 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -12.782 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -520.758850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.758850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.758850 (E_RNA) where: Base-Base interactions energy: -334.786 where: short stacking energy: -180.140 Base-Backbone interact. energy: -0.006 local terms energy: -185.967154 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -57.379 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -537.756155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.756155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.756155 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.880 local terms energy: -178.606721 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -458.727319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.727319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.727319 (E_RNA) where: Base-Base interactions energy: -297.773 where: short stacking energy: -127.159 Base-Backbone interact. energy: -1.232 local terms energy: -159.722595 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -34.631 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -454.372156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.372156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.372156 (E_RNA) where: Base-Base interactions energy: -301.952 where: short stacking energy: -127.599 Base-Backbone interact. energy: 0.519 local terms energy: -152.939701 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -31.033 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -423.642913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.642913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.642913 (E_RNA) where: Base-Base interactions energy: -272.476 where: short stacking energy: -121.456 Base-Backbone interact. energy: 0.162 local terms energy: -151.328358 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -32.700 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: 158 Temperature: 1.150000 Total energy: -415.744323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.744323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.744323 (E_RNA) where: Base-Base interactions energy: -275.575 where: short stacking energy: -122.206 Base-Backbone interact. energy: -1.664 local terms energy: -138.505040 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -25.442 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -397.086742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.086742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.086742 (E_RNA) where: Base-Base interactions energy: -264.492 where: short stacking energy: -112.780 Base-Backbone interact. energy: 0.303 local terms energy: -132.897486 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -33.739 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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -277.739432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.739432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.739432 (E_RNA) where: Base-Base interactions energy: -157.370 where: short stacking energy: -81.666 Base-Backbone interact. energy: 0.896 local terms energy: -121.265545 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -155.823773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.823773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.823773 (E_RNA) where: Base-Base interactions energy: -51.911 where: short stacking energy: -45.053 Base-Backbone interact. energy: -0.080 local terms energy: -103.833148 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -20.657 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: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -151.703816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.703816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.703816 (E_RNA) where: Base-Base interactions energy: -64.045 where: short stacking energy: -57.254 Base-Backbone interact. energy: -1.409 local terms energy: -86.250118 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -2.159 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -538.016417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.016417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.016417 (E_RNA) where: Base-Base interactions energy: -348.248 where: short stacking energy: -182.408 Base-Backbone interact. energy: -2.005 local terms energy: -187.763751 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -538.313620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.313620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.313620 (E_RNA) where: Base-Base interactions energy: -367.007 where: short stacking energy: -160.935 Base-Backbone interact. energy: 2.746 local terms energy: -174.052879 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -477.345707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.345707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345707 (E_RNA) where: Base-Base interactions energy: -310.597 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.477 local terms energy: -166.271612 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -451.271125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.271125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.271125 (E_RNA) where: Base-Base interactions energy: -289.330 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.354 local terms energy: -161.586689 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -421.876789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.876789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.876789 (E_RNA) where: Base-Base interactions energy: -273.294 where: short stacking energy: -129.480 Base-Backbone interact. energy: 0.624 local terms energy: -149.207230 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -36.474 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -421.712070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.712070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.712070 (E_RNA) where: Base-Base interactions energy: -276.027 where: short stacking energy: -139.020 Base-Backbone interact. energy: -0.412 local terms energy: -145.273100 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -403.824188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.824188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.824188 (E_RNA) where: Base-Base interactions energy: -260.583 where: short stacking energy: -106.902 Base-Backbone interact. energy: -0.792 local terms energy: -142.449664 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -289.835466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.835466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.835466 (E_RNA) where: Base-Base interactions energy: -175.355 where: short stacking energy: -95.658 Base-Backbone interact. energy: -0.005 local terms energy: -114.476103 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -170.891613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.891613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.891613 (E_RNA) where: Base-Base interactions energy: -78.363 where: short stacking energy: -57.414 Base-Backbone interact. energy: -0.763 local terms energy: -91.765108 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -16.902 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: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -153.418721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.418721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.418721 (E_RNA) where: Base-Base interactions energy: -52.762 where: short stacking energy: -50.296 Base-Backbone interact. energy: 0.211 local terms energy: -100.867940 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -15.304 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -531.946062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.946062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.946062 (E_RNA) where: Base-Base interactions energy: -347.558 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.576 local terms energy: -183.811688 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -524.371052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.371052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.371052 (E_RNA) where: Base-Base interactions energy: -336.544 where: short stacking energy: -174.739 Base-Backbone interact. energy: -0.410 local terms energy: -187.416335 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -57.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -487.204922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.204922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.204922 (E_RNA) where: Base-Base interactions energy: -317.957 where: short stacking energy: -141.105 Base-Backbone interact. energy: -1.081 local terms energy: -168.167208 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -433.494276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.494276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.494276 (E_RNA) where: Base-Base interactions energy: -271.082 where: short stacking energy: -132.439 Base-Backbone interact. energy: -1.146 local terms energy: -161.266435 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -427.735729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.735729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.735729 (E_RNA) where: Base-Base interactions energy: -269.284 where: short stacking energy: -119.614 Base-Backbone interact. energy: 2.133 local terms energy: -160.584838 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -25.850 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: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -395.677684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.677684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.677684 (E_RNA) where: Base-Base interactions energy: -244.886 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.217 local terms energy: -150.574689 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -408.706827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.706827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.706827 (E_RNA) where: Base-Base interactions energy: -265.776 where: short stacking energy: -123.267 Base-Backbone interact. energy: -1.429 local terms energy: -141.502297 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -290.220998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.220998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.220998 (E_RNA) where: Base-Base interactions energy: -184.348 where: short stacking energy: -74.984 Base-Backbone interact. energy: -0.040 local terms energy: -105.832334 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -173.451135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.451135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.451135 (E_RNA) where: Base-Base interactions energy: -74.220 where: short stacking energy: -69.742 Base-Backbone interact. energy: 2.078 local terms energy: -101.309534 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -8.451 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: 160 Temperature: 1.350000 Total energy: -163.323056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.323056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.323056 (E_RNA) where: Base-Base interactions energy: -66.363 where: short stacking energy: -53.302 Base-Backbone interact. energy: -0.450 local terms energy: -96.509309 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -536.199500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.199500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.199500 (E_RNA) where: Base-Base interactions energy: -360.429 where: short stacking energy: -173.345 Base-Backbone interact. energy: -0.626 local terms energy: -175.145110 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -503.150274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.150274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.150274 (E_RNA) where: Base-Base interactions energy: -324.936 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.568 local terms energy: -177.646320 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -469.931023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.931023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.931023 (E_RNA) where: Base-Base interactions energy: -304.467 where: short stacking energy: -146.186 Base-Backbone interact. energy: 0.165 local terms energy: -165.628756 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -34.501 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: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -435.953403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.953403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.953403 (E_RNA) where: Base-Base interactions energy: -286.748 where: short stacking energy: -123.924 Base-Backbone interact. energy: 0.402 local terms energy: -149.607012 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -434.097425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.097425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.097425 (E_RNA) where: Base-Base interactions energy: -274.425 where: short stacking energy: -121.659 Base-Backbone interact. energy: -0.231 local terms energy: -159.441240 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -39.531 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: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -423.090109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.090109 (E_RNA) where: Base-Base interactions energy: -290.879 where: short stacking energy: -124.815 Base-Backbone interact. energy: -0.412 local terms energy: -131.798419 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -413.019431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.019431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.019431 (E_RNA) where: Base-Base interactions energy: -266.489 where: short stacking energy: -119.576 Base-Backbone interact. energy: -0.477 local terms energy: -146.053141 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -302.375506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.375506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.375506 (E_RNA) where: Base-Base interactions energy: -170.510 where: short stacking energy: -91.342 Base-Backbone interact. energy: -1.080 local terms energy: -130.785421 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -12.325 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: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -173.007779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.007779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.007779 (E_RNA) where: Base-Base interactions energy: -66.185 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.269 local terms energy: -106.554020 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -8.803 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: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -152.324781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.324781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.324781 (E_RNA) where: Base-Base interactions energy: -57.802 where: short stacking energy: -43.963 Base-Backbone interact. energy: 2.213 local terms energy: -96.735763 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: 1.549 tors. eta vs tors. theta energy: 4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -531.688472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.688472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.688472 (E_RNA) where: Base-Base interactions energy: -348.753 where: short stacking energy: -170.678 Base-Backbone interact. energy: -1.232 local terms energy: -181.702952 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -514.292299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.292299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.292299 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -147.383 Base-Backbone interact. energy: 2.268 local terms energy: -159.948618 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -450.716376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.716376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.716376 (E_RNA) where: Base-Base interactions energy: -282.926 where: short stacking energy: -132.185 Base-Backbone interact. energy: 0.773 local terms energy: -168.563817 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -443.210514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.210514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.210514 (E_RNA) where: Base-Base interactions energy: -275.064 where: short stacking energy: -126.623 Base-Backbone interact. energy: -0.631 local terms energy: -167.516085 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -38.507 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -436.750552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.750552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.750552 (E_RNA) where: Base-Base interactions energy: -285.117 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.983 local terms energy: -150.650301 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -33.544 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: 162 Temperature: 1.150000 Total energy: -427.368005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.368005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.368005 (E_RNA) where: Base-Base interactions energy: -283.767 where: short stacking energy: -128.873 Base-Backbone interact. energy: 1.143 local terms energy: -144.743882 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -374.304790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.304790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.304790 (E_RNA) where: Base-Base interactions energy: -242.631 where: short stacking energy: -101.629 Base-Backbone interact. energy: -1.162 local terms energy: -130.511800 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -290.849664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.849664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.849664 (E_RNA) where: Base-Base interactions energy: -164.785 where: short stacking energy: -87.194 Base-Backbone interact. energy: 0.311 local terms energy: -126.375473 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -153.087352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.087352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.087352 (E_RNA) where: Base-Base interactions energy: -55.657 where: short stacking energy: -44.790 Base-Backbone interact. energy: -0.586 local terms energy: -96.844289 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: 0.190 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -151.590712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.590712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.590712 (E_RNA) where: Base-Base interactions energy: -45.175 where: short stacking energy: -39.914 Base-Backbone interact. energy: -0.447 local terms energy: -105.968521 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -530.214717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.214717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.214717 (E_RNA) where: Base-Base interactions energy: -343.585 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.025 local terms energy: -186.604665 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -53.289 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -544.886350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.886350 (E_RNA) where: Base-Base interactions energy: -363.024 where: short stacking energy: -158.495 Base-Backbone interact. energy: -1.925 local terms energy: -179.937817 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -48.472 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: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -471.634932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.634932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.634932 (E_RNA) where: Base-Base interactions energy: -323.757 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.487 local terms energy: -147.391563 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -31.836 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -428.624881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.624881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.624881 (E_RNA) where: Base-Base interactions energy: -277.482 where: short stacking energy: -123.223 Base-Backbone interact. energy: -0.092 local terms energy: -151.051808 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -31.516 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -420.968128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.968128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.968128 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -124.413 Base-Backbone interact. energy: -0.522 local terms energy: -156.713767 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -410.182935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.182935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.182935 (E_RNA) where: Base-Base interactions energy: -278.300 where: short stacking energy: -125.140 Base-Backbone interact. energy: -0.896 local terms energy: -130.986619 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -399.522731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.522731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.522731 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -120.657 Base-Backbone interact. energy: -0.875 local terms energy: -134.729330 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -349.924883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.924883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.924883 (E_RNA) where: Base-Base interactions energy: -213.910 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.115 local terms energy: -135.900252 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -166.203205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.203205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.203205 (E_RNA) where: Base-Base interactions energy: -65.485 where: short stacking energy: -43.013 Base-Backbone interact. energy: 3.461 local terms energy: -104.180015 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -143.233971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.233971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.233971 (E_RNA) where: Base-Base interactions energy: -48.634 where: short stacking energy: -38.148 Base-Backbone interact. energy: 0.219 local terms energy: -94.819291 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: 14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -552.381940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.381940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.381940 (E_RNA) where: Base-Base interactions energy: -371.635 where: short stacking energy: -166.437 Base-Backbone interact. energy: 0.424 local terms energy: -181.171175 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -526.782757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.782757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.782757 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -168.366 Base-Backbone interact. energy: 0.164 local terms energy: -179.569575 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -469.638736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.638736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.638736 (E_RNA) where: Base-Base interactions energy: -298.144 where: short stacking energy: -139.539 Base-Backbone interact. energy: -0.288 local terms energy: -171.206924 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -443.139004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.139004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.139004 (E_RNA) where: Base-Base interactions energy: -287.392 where: short stacking energy: -137.817 Base-Backbone interact. energy: -0.781 local terms energy: -154.966639 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -437.529616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.529616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.529616 (E_RNA) where: Base-Base interactions energy: -282.628 where: short stacking energy: -123.941 Base-Backbone interact. energy: -0.428 local terms energy: -154.473771 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -406.386488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.386488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.386488 (E_RNA) where: Base-Base interactions energy: -274.936 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.058 local terms energy: -131.392034 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -22.123 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: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -362.303928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.303928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.303928 (E_RNA) where: Base-Base interactions energy: -229.101 where: short stacking energy: -95.799 Base-Backbone interact. energy: -0.491 local terms energy: -132.712376 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -21.214 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: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -353.302728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.302728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.302728 (E_RNA) where: Base-Base interactions energy: -222.782 where: short stacking energy: -83.082 Base-Backbone interact. energy: -0.278 local terms energy: -130.242719 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -19.844 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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -142.423475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.423475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.423475 (E_RNA) where: Base-Base interactions energy: -48.008 where: short stacking energy: -34.241 Base-Backbone interact. energy: -1.261 local terms energy: -93.154310 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: 3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -159.313772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.313772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.313772 (E_RNA) where: Base-Base interactions energy: -56.121 where: short stacking energy: -46.990 Base-Backbone interact. energy: 0.541 local terms energy: -103.733855 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.341 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -552.439038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.439038 (E_RNA) where: Base-Base interactions energy: -373.071 where: short stacking energy: -163.865 Base-Backbone interact. energy: -1.914 local terms energy: -177.453455 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -504.605056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605056 (E_RNA) where: Base-Base interactions energy: -321.314 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.460 local terms energy: -182.830743 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -47.480 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -448.495705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.495705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.495705 (E_RNA) where: Base-Base interactions energy: -282.605 where: short stacking energy: -130.072 Base-Backbone interact. energy: -0.272 local terms energy: -165.618541 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -460.643714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.643714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.643714 (E_RNA) where: Base-Base interactions energy: -306.543 where: short stacking energy: -129.345 Base-Backbone interact. energy: -0.453 local terms energy: -153.648029 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -445.557649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.557649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.557649 (E_RNA) where: Base-Base interactions energy: -294.514 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.372 local terms energy: -150.671268 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -33.555 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -405.518850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.518850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.518850 (E_RNA) where: Base-Base interactions energy: -264.887 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.746 local terms energy: -139.886019 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -365.435446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.435446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.435446 (E_RNA) where: Base-Base interactions energy: -232.477 where: short stacking energy: -106.528 Base-Backbone interact. energy: -1.110 local terms energy: -131.848652 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -348.439772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.439772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.439772 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -93.931 Base-Backbone interact. energy: -0.054 local terms energy: -117.148736 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -257.018353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.018353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.018353 (E_RNA) where: Base-Base interactions energy: -149.089 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.874 local terms energy: -107.055073 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -156.655188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.655188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.655188 (E_RNA) where: Base-Base interactions energy: -55.213 where: short stacking energy: -39.376 Base-Backbone interact. energy: -1.006 local terms energy: -100.435869 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.847 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -542.542277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.542277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.542277 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -149.037 Base-Backbone interact. energy: -1.137 local terms energy: -173.284776 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -39.183 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: 166 Temperature: 0.950000 Total energy: -523.048607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.048607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.048607 (E_RNA) where: Base-Base interactions energy: -343.367 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.214 local terms energy: -179.468206 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -469.790111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.790111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.790111 (E_RNA) where: Base-Base interactions energy: -303.095 where: short stacking energy: -133.611 Base-Backbone interact. energy: 1.042 local terms energy: -167.736439 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -429.010113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.010113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.010113 (E_RNA) where: Base-Base interactions energy: -277.680 where: short stacking energy: -127.488 Base-Backbone interact. energy: -0.111 local terms energy: -151.219147 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -417.483397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.483397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.483397 (E_RNA) where: Base-Base interactions energy: -265.400 where: short stacking energy: -118.340 Base-Backbone interact. energy: -1.265 local terms energy: -150.818376 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -27.516 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: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -436.910262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.910262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.910262 (E_RNA) where: Base-Base interactions energy: -294.488 where: short stacking energy: -117.776 Base-Backbone interact. energy: -0.182 local terms energy: -142.240086 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -351.507723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.507723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.507723 (E_RNA) where: Base-Base interactions energy: -223.864 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.468 local terms energy: -127.175202 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -18.894 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: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -370.817482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.817482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.817482 (E_RNA) where: Base-Base interactions energy: -233.490 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.919 local terms energy: -136.408585 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -247.110033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.110033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.110033 (E_RNA) where: Base-Base interactions energy: -137.943 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.305 local terms energy: -108.861569 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -173.159241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.159241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.159241 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -58.822 Base-Backbone interact. energy: 1.664 local terms energy: -104.219282 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.287 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -549.808026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.808026 (E_RNA) where: Base-Base interactions energy: -373.868 where: short stacking energy: -163.304 Base-Backbone interact. energy: -1.215 local terms energy: -174.725360 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -520.839520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.839520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.839520 (E_RNA) where: Base-Base interactions energy: -344.924 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.282 local terms energy: -175.633431 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -56.177 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -463.339683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.339683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.339683 (E_RNA) where: Base-Base interactions energy: -298.687 where: short stacking energy: -139.305 Base-Backbone interact. energy: -0.879 local terms energy: -163.773557 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -434.696220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.696220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.696220 (E_RNA) where: Base-Base interactions energy: -285.535 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.931 local terms energy: -148.230978 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -433.370316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.370316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.370316 (E_RNA) where: Base-Base interactions energy: -289.112 where: short stacking energy: -127.365 Base-Backbone interact. energy: -0.244 local terms energy: -144.014023 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -424.484250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.484250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.484250 (E_RNA) where: Base-Base interactions energy: -282.742 where: short stacking energy: -126.135 Base-Backbone interact. energy: 0.640 local terms energy: -142.382219 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -395.968470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.968470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.968470 (E_RNA) where: Base-Base interactions energy: -252.632 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.302 local terms energy: -143.034656 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -30.111 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: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -341.351789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.351789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.351789 (E_RNA) where: Base-Base interactions energy: -219.770 where: short stacking energy: -89.806 Base-Backbone interact. energy: -1.033 local terms energy: -120.549656 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -310.990949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.990949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.990949 (E_RNA) where: Base-Base interactions energy: -183.685 where: short stacking energy: -87.996 Base-Backbone interact. energy: -1.019 local terms energy: -126.286891 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -20.774 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -150.971002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.971002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.971002 (E_RNA) where: Base-Base interactions energy: -46.339 where: short stacking energy: -35.255 Base-Backbone interact. energy: 0.233 local terms energy: -104.864668 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -550.145007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145007 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.890 local terms energy: -168.030050 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -517.256823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.256823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.256823 (E_RNA) where: Base-Base interactions energy: -323.784 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.627 local terms energy: -192.845857 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -55.610 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: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -455.982511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.982511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.982511 (E_RNA) where: Base-Base interactions energy: -290.979 where: short stacking energy: -127.917 Base-Backbone interact. energy: -0.998 local terms energy: -164.004618 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -41.334 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -446.507239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.507239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.507239 (E_RNA) where: Base-Base interactions energy: -287.006 where: short stacking energy: -140.569 Base-Backbone interact. energy: 0.384 local terms energy: -159.884929 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -435.518535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.518535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.518535 (E_RNA) where: Base-Base interactions energy: -282.138 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.253 local terms energy: -153.127861 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -411.626036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.626036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.626036 (E_RNA) where: Base-Base interactions energy: -266.203 where: short stacking energy: -116.223 Base-Backbone interact. energy: 0.526 local terms energy: -145.949228 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -30.878 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: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -377.620832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620832 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -98.542 Base-Backbone interact. energy: -0.971 local terms energy: -141.814941 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -33.211 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: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -336.836967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.836967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.836967 (E_RNA) where: Base-Base interactions energy: -206.975 where: short stacking energy: -108.327 Base-Backbone interact. energy: -0.303 local terms energy: -129.558584 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -287.586019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.586019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.586019 (E_RNA) where: Base-Base interactions energy: -166.105 where: short stacking energy: -72.957 Base-Backbone interact. energy: 3.243 local terms energy: -124.724684 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -162.744256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.744256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.744256 (E_RNA) where: Base-Base interactions energy: -62.734 where: short stacking energy: -51.727 Base-Backbone interact. energy: 2.304 local terms energy: -102.314530 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -559.337933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337933 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -156.759 Base-Backbone interact. energy: -1.307 local terms energy: -176.114520 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -530.069016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.069016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.069016 (E_RNA) where: Base-Base interactions energy: -346.418 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.225 local terms energy: -183.426123 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -54.320 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: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -453.356406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.356406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.356406 (E_RNA) where: Base-Base interactions energy: -284.979 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.169 local terms energy: -168.207452 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -440.608951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.608951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.608951 (E_RNA) where: Base-Base interactions energy: -275.946 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.291 local terms energy: -164.371994 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -430.094815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.094815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.094815 (E_RNA) where: Base-Base interactions energy: -271.360 where: short stacking energy: -126.182 Base-Backbone interact. energy: -2.155 local terms energy: -156.579007 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -31.753 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: 169 Temperature: 1.150000 Total energy: -399.884791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.884791 (E_RNA) where: Base-Base interactions energy: -255.629 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.232 local terms energy: -144.023570 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -369.762663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.762663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.762663 (E_RNA) where: Base-Base interactions energy: -230.505 where: short stacking energy: -101.045 Base-Backbone interact. energy: -0.311 local terms energy: -138.946269 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -20.832 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -331.367472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.367472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.367472 (E_RNA) where: Base-Base interactions energy: -195.447 where: short stacking energy: -91.216 Base-Backbone interact. energy: -0.361 local terms energy: -135.559371 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -297.126725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.126725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.126725 (E_RNA) where: Base-Base interactions energy: -175.031 where: short stacking energy: -74.423 Base-Backbone interact. energy: -1.339 local terms energy: -120.756662 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -150.459351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.459351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.459351 (E_RNA) where: Base-Base interactions energy: -53.132 where: short stacking energy: -51.870 Base-Backbone interact. energy: 1.099 local terms energy: -98.425857 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: 2.418 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -544.406089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406089 (E_RNA) where: Base-Base interactions energy: -375.066 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.814 local terms energy: -168.525790 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -519.122604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.122604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.122604 (E_RNA) where: Base-Base interactions energy: -343.314 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.257 local terms energy: -175.551175 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -456.665307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.665307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.665307 (E_RNA) where: Base-Base interactions energy: -306.988 where: short stacking energy: -133.944 Base-Backbone interact. energy: -1.009 local terms energy: -148.668661 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -440.869563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.869563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.869563 (E_RNA) where: Base-Base interactions energy: -287.253 where: short stacking energy: -132.885 Base-Backbone interact. energy: 1.159 local terms energy: -154.775754 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -33.353 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -404.181557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.181557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.181557 (E_RNA) where: Base-Base interactions energy: -267.422 where: short stacking energy: -119.654 Base-Backbone interact. energy: -1.757 local terms energy: -135.003026 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -423.800762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.800762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.800762 (E_RNA) where: Base-Base interactions energy: -274.847 where: short stacking energy: -113.063 Base-Backbone interact. energy: -0.876 local terms energy: -148.077422 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -33.677 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -339.918787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.918787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.918787 (E_RNA) where: Base-Base interactions energy: -206.486 where: short stacking energy: -89.018 Base-Backbone interact. energy: -0.218 local terms energy: -133.214616 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -311.926398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.926398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.926398 (E_RNA) where: Base-Base interactions energy: -187.199 where: short stacking energy: -78.817 Base-Backbone interact. energy: -0.102 local terms energy: -124.624878 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -285.320331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.320331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.320331 (E_RNA) where: Base-Base interactions energy: -170.709 where: short stacking energy: -72.013 Base-Backbone interact. energy: -0.285 local terms energy: -114.326123 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -174.061750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.061750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.061750 (E_RNA) where: Base-Base interactions energy: -77.403 where: short stacking energy: -47.623 Base-Backbone interact. energy: 0.842 local terms energy: -97.501123 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -556.682150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.682150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.682150 (E_RNA) where: Base-Base interactions energy: -386.527 where: short stacking energy: -160.723 Base-Backbone interact. energy: 0.750 local terms energy: -170.905871 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -48.275 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: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -532.024874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.024874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.024874 (E_RNA) where: Base-Base interactions energy: -345.923 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.944 local terms energy: -185.157258 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -52.284 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -458.891068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.891068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891068 (E_RNA) where: Base-Base interactions energy: -290.795 where: short stacking energy: -128.676 Base-Backbone interact. energy: -0.870 local terms energy: -167.226263 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -424.073743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.073743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.073743 (E_RNA) where: Base-Base interactions energy: -265.150 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.287 local terms energy: -158.636768 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -33.277 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -435.036474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.036474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.036474 (E_RNA) where: Base-Base interactions energy: -287.702 where: short stacking energy: -129.441 Base-Backbone interact. energy: -0.849 local terms energy: -146.485664 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -414.472601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.472601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.472601 (E_RNA) where: Base-Base interactions energy: -261.032 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.338 local terms energy: -153.102791 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -381.124626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.124626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.124626 (E_RNA) where: Base-Base interactions energy: -238.407 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.855 local terms energy: -141.862823 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -23.422 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -298.859656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.859656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.859656 (E_RNA) where: Base-Base interactions energy: -169.990 where: short stacking energy: -77.190 Base-Backbone interact. energy: -2.092 local terms energy: -126.777278 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -15.354 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -296.152719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.152719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.152719 (E_RNA) where: Base-Base interactions energy: -166.431 where: short stacking energy: -80.607 Base-Backbone interact. energy: -0.187 local terms energy: -129.534652 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -160.528043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.528043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.528043 (E_RNA) where: Base-Base interactions energy: -51.510 where: short stacking energy: -40.531 Base-Backbone interact. energy: -1.157 local terms energy: -107.860963 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: 2.873 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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -557.203403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.203403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203403 (E_RNA) where: Base-Base interactions energy: -378.165 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.831 local terms energy: -178.207468 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -47.974 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -513.985527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.985527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.985527 (E_RNA) where: Base-Base interactions energy: -344.261 where: short stacking energy: -165.222 Base-Backbone interact. energy: -1.302 local terms energy: -168.422204 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -47.943 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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -453.693178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.693178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.693178 (E_RNA) where: Base-Base interactions energy: -284.663 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.541 local terms energy: -168.489445 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -429.614133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.614133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.614133 (E_RNA) where: Base-Base interactions energy: -283.995 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.244 local terms energy: -145.375180 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -423.257847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.257847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.257847 (E_RNA) where: Base-Base interactions energy: -280.005 where: short stacking energy: -130.094 Base-Backbone interact. energy: -0.489 local terms energy: -142.763470 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -32.813 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -422.056827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.056827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.056827 (E_RNA) where: Base-Base interactions energy: -274.151 where: short stacking energy: -107.117 Base-Backbone interact. energy: -2.050 local terms energy: -145.855684 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -31.144 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -385.390792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.390792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.390792 (E_RNA) where: Base-Base interactions energy: -250.817 where: short stacking energy: -107.747 Base-Backbone interact. energy: -0.394 local terms energy: -134.179705 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -329.487720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.487720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.487720 (E_RNA) where: Base-Base interactions energy: -207.160 where: short stacking energy: -94.417 Base-Backbone interact. energy: 3.659 local terms energy: -125.987432 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -16.137 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -294.676087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.676087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.676087 (E_RNA) where: Base-Base interactions energy: -184.356 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.227 local terms energy: -110.093244 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -155.603683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.603683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.603683 (E_RNA) where: Base-Base interactions energy: -54.349 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.815 local terms energy: -100.439195 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -559.271075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.271075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271075 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -163.234 Base-Backbone interact. energy: -1.132 local terms energy: -180.400687 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -46.004 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: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -510.648762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.648762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.648762 (E_RNA) where: Base-Base interactions energy: -329.993 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.194 local terms energy: -180.461387 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -56.032 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -449.042558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.042558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.042558 (E_RNA) where: Base-Base interactions energy: -293.207 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.457 local terms energy: -155.378497 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -422.861555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.861555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.861555 (E_RNA) where: Base-Base interactions energy: -277.707 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.567 local terms energy: -144.586938 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -427.877727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.877727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.877727 (E_RNA) where: Base-Base interactions energy: -282.691 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.415 local terms energy: -144.771891 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -400.867267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.867267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.867267 (E_RNA) where: Base-Base interactions energy: -256.846 where: short stacking energy: -109.460 Base-Backbone interact. energy: -0.367 local terms energy: -143.654234 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -30.383 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: 173 Temperature: 1.200000 Total energy: -401.075702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.075702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.075702 (E_RNA) where: Base-Base interactions energy: -267.385 where: short stacking energy: -125.582 Base-Backbone interact. energy: -1.251 local terms energy: -132.439177 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -316.454719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.454719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.454719 (E_RNA) where: Base-Base interactions energy: -195.437 where: short stacking energy: -85.511 Base-Backbone interact. energy: -1.975 local terms energy: -119.042809 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -284.005102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.005102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.005102 (E_RNA) where: Base-Base interactions energy: -171.499 where: short stacking energy: -80.435 Base-Backbone interact. energy: 0.375 local terms energy: -112.881149 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -150.834901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.834901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.834901 (E_RNA) where: Base-Base interactions energy: -50.228 where: short stacking energy: -51.128 Base-Backbone interact. energy: -0.231 local terms energy: -100.376189 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -549.231533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.231533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.231533 (E_RNA) where: Base-Base interactions energy: -366.169 where: short stacking energy: -153.395 Base-Backbone interact. energy: -2.318 local terms energy: -180.744849 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -513.718881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.718881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.718881 (E_RNA) where: Base-Base interactions energy: -334.689 where: short stacking energy: -174.857 Base-Backbone interact. energy: -0.013 local terms energy: -179.016588 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -454.829662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.829662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.829662 (E_RNA) where: Base-Base interactions energy: -300.651 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.397 local terms energy: -153.781897 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -33.782 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -428.345302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.345302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.345302 (E_RNA) where: Base-Base interactions energy: -285.278 where: short stacking energy: -119.709 Base-Backbone interact. energy: -1.214 local terms energy: -141.852763 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -434.951786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.951786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.951786 (E_RNA) where: Base-Base interactions energy: -287.279 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.305 local terms energy: -147.368190 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -36.555 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -409.085419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.085419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.085419 (E_RNA) where: Base-Base interactions energy: -274.572 where: short stacking energy: -109.959 Base-Backbone interact. energy: -0.559 local terms energy: -133.954417 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -23.841 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -401.427521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.427521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.427521 (E_RNA) where: Base-Base interactions energy: -256.380 where: short stacking energy: -116.510 Base-Backbone interact. energy: -0.491 local terms energy: -144.556493 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -312.288651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.288651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.288651 (E_RNA) where: Base-Base interactions energy: -202.156 where: short stacking energy: -84.084 Base-Backbone interact. energy: -1.229 local terms energy: -108.903981 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -8.596 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: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -284.325976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.325976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.325976 (E_RNA) where: Base-Base interactions energy: -168.307 where: short stacking energy: -74.294 Base-Backbone interact. energy: -0.545 local terms energy: -115.474540 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -18.140 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: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -142.705160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.705160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.705160 (E_RNA) where: Base-Base interactions energy: -49.087 where: short stacking energy: -23.885 Base-Backbone interact. energy: 0.400 local terms energy: -94.018216 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -17.809 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -553.871935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.871935 (E_RNA) where: Base-Base interactions energy: -370.916 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.328 local terms energy: -182.628270 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -530.212914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.212914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.212914 (E_RNA) where: Base-Base interactions energy: -344.063 where: short stacking energy: -178.036 Base-Backbone interact. energy: -0.004 local terms energy: -186.146173 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -466.393691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.393691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.393691 (E_RNA) where: Base-Base interactions energy: -299.648 where: short stacking energy: -143.654 Base-Backbone interact. energy: 0.913 local terms energy: -167.657900 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -432.743849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.743849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.743849 (E_RNA) where: Base-Base interactions energy: -282.879 where: short stacking energy: -132.853 Base-Backbone interact. energy: -0.593 local terms energy: -149.271405 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -416.646044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.646044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.646044 (E_RNA) where: Base-Base interactions energy: -266.634 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.139 local terms energy: -149.873345 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -406.411696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.411696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.411696 (E_RNA) where: Base-Base interactions energy: -271.006 where: short stacking energy: -119.909 Base-Backbone interact. energy: 0.180 local terms energy: -135.585482 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -29.303 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -394.000492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.000492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.000492 (E_RNA) where: Base-Base interactions energy: -245.165 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.128 local terms energy: -148.706924 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -296.317382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.317382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.317382 (E_RNA) where: Base-Base interactions energy: -173.311 where: short stacking energy: -78.765 Base-Backbone interact. energy: -0.048 local terms energy: -122.957894 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -296.303784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.303784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.303784 (E_RNA) where: Base-Base interactions energy: -178.218 where: short stacking energy: -72.938 Base-Backbone interact. energy: -0.247 local terms energy: -117.838223 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -174.612823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.612823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.612823 (E_RNA) where: Base-Base interactions energy: -74.026 where: short stacking energy: -43.876 Base-Backbone interact. energy: 1.409 local terms energy: -101.996438 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: 7.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -541.324252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.324252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.324252 (E_RNA) where: Base-Base interactions energy: -351.198 where: short stacking energy: -183.469 Base-Backbone interact. energy: -0.057 local terms energy: -190.070176 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -57.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -538.695114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.695114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695114 (E_RNA) where: Base-Base interactions energy: -361.597 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.828 local terms energy: -176.270442 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -473.869566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.869566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.869566 (E_RNA) where: Base-Base interactions energy: -301.872 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.275 local terms energy: -171.722305 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -436.077672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.077672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.077672 (E_RNA) where: Base-Base interactions energy: -269.241 where: short stacking energy: -126.312 Base-Backbone interact. energy: -0.953 local terms energy: -165.883340 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -428.396042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.396042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.396042 (E_RNA) where: Base-Base interactions energy: -273.037 where: short stacking energy: -121.844 Base-Backbone interact. energy: -1.174 local terms energy: -154.185270 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -404.804962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.804962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.804962 (E_RNA) where: Base-Base interactions energy: -255.907 where: short stacking energy: -114.406 Base-Backbone interact. energy: -0.451 local terms energy: -148.447259 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -400.122600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.122600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.122600 (E_RNA) where: Base-Base interactions energy: -254.785 where: short stacking energy: -115.612 Base-Backbone interact. energy: 0.482 local terms energy: -145.819752 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -283.017344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.017344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.017344 (E_RNA) where: Base-Base interactions energy: -164.755 where: short stacking energy: -72.143 Base-Backbone interact. energy: -0.244 local terms energy: -118.018284 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -280.014871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.014871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.014871 (E_RNA) where: Base-Base interactions energy: -164.203 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.411 local terms energy: -115.400978 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -11.912 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -147.980408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.980408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.980408 (E_RNA) where: Base-Base interactions energy: -54.526 where: short stacking energy: -54.526 Base-Backbone interact. energy: 2.321 local terms energy: -95.774967 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -5.006 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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -541.259093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.259093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.259093 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -181.184 Base-Backbone interact. energy: 0.179 local terms energy: -185.389622 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -532.755579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.755579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.755579 (E_RNA) where: Base-Base interactions energy: -349.735 where: short stacking energy: -152.251 Base-Backbone interact. energy: -1.510 local terms energy: -181.510949 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -41.318 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -454.280243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.280243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.280243 (E_RNA) where: Base-Base interactions energy: -284.911 where: short stacking energy: -133.985 Base-Backbone interact. energy: 1.478 local terms energy: -170.846657 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -36.936 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: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -455.979963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.979963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.979963 (E_RNA) where: Base-Base interactions energy: -299.568 where: short stacking energy: -132.204 Base-Backbone interact. energy: -0.334 local terms energy: -156.078283 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -35.708 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -426.075782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.075782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.075782 (E_RNA) where: Base-Base interactions energy: -279.897 where: short stacking energy: -133.602 Base-Backbone interact. energy: 0.234 local terms energy: -146.412950 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -413.044019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.044019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.044019 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -112.891 Base-Backbone interact. energy: -1.430 local terms energy: -149.321284 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -391.436128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.436128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436128 (E_RNA) where: Base-Base interactions energy: -243.590 where: short stacking energy: -104.986 Base-Backbone interact. energy: -1.607 local terms energy: -146.239301 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -286.800464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.800464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.800464 (E_RNA) where: Base-Base interactions energy: -149.284 where: short stacking energy: -78.954 Base-Backbone interact. energy: -0.900 local terms energy: -136.615970 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -21.809 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: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -240.849959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.849959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.849959 (E_RNA) where: Base-Base interactions energy: -142.696 where: short stacking energy: -67.406 Base-Backbone interact. energy: 0.215 local terms energy: -98.368903 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -157.277917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.277917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.277917 (E_RNA) where: Base-Base interactions energy: -58.191 where: short stacking energy: -53.175 Base-Backbone interact. energy: -0.850 local terms energy: -98.236581 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -548.377604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.377604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.377604 (E_RNA) where: Base-Base interactions energy: -360.120 where: short stacking energy: -179.230 Base-Backbone interact. energy: -0.128 local terms energy: -188.129011 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -533.453850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.453850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.453850 (E_RNA) where: Base-Base interactions energy: -355.915 where: short stacking energy: -147.458 Base-Backbone interact. energy: -1.498 local terms energy: -176.040723 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -466.371883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.371883 (E_RNA) where: Base-Base interactions energy: -307.409 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.119 local terms energy: -158.844416 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -430.512516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.512516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.512516 (E_RNA) where: Base-Base interactions energy: -272.254 where: short stacking energy: -127.763 Base-Backbone interact. energy: -0.708 local terms energy: -157.551086 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -421.177091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.177091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.177091 (E_RNA) where: Base-Base interactions energy: -266.563 where: short stacking energy: -110.257 Base-Backbone interact. energy: -1.887 local terms energy: -152.726412 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -424.355114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.355114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.355114 (E_RNA) where: Base-Base interactions energy: -273.429 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.433 local terms energy: -150.493323 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -383.186982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.186982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.186982 (E_RNA) where: Base-Base interactions energy: -249.864 where: short stacking energy: -100.731 Base-Backbone interact. energy: -0.521 local terms energy: -132.801837 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -26.182 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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -295.387634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.387634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.387634 (E_RNA) where: Base-Base interactions energy: -169.141 where: short stacking energy: -76.096 Base-Backbone interact. energy: -1.060 local terms energy: -125.185686 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -157.063375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.063375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.063375 (E_RNA) where: Base-Base interactions energy: -50.436 where: short stacking energy: -46.107 Base-Backbone interact. energy: -0.566 local terms energy: -106.060940 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -196.050333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.050333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.050333 (E_RNA) where: Base-Base interactions energy: -85.945 where: short stacking energy: -45.523 Base-Backbone interact. energy: -0.150 local terms energy: -109.954629 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: 1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -548.403896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.403896 (E_RNA) where: Base-Base interactions energy: -358.184 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.054 local terms energy: -190.165657 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -527.174727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.174727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.174727 (E_RNA) where: Base-Base interactions energy: -363.552 where: short stacking energy: -160.268 Base-Backbone interact. energy: -1.040 local terms energy: -162.583280 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -477.302354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.302354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.302354 (E_RNA) where: Base-Base interactions energy: -309.489 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.225 local terms energy: -167.588349 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -439.160450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.160450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.160450 (E_RNA) where: Base-Base interactions energy: -285.084 where: short stacking energy: -129.369 Base-Backbone interact. energy: -0.744 local terms energy: -153.332871 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -437.810043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.810043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.810043 (E_RNA) where: Base-Base interactions energy: -287.611 where: short stacking energy: -131.120 Base-Backbone interact. energy: -0.150 local terms energy: -150.048370 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -408.672852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.672852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.672852 (E_RNA) where: Base-Base interactions energy: -268.561 where: short stacking energy: -122.330 Base-Backbone interact. energy: -2.214 local terms energy: -137.897979 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -31.665 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: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -388.982617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.982617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.982617 (E_RNA) where: Base-Base interactions energy: -265.633 where: short stacking energy: -114.805 Base-Backbone interact. energy: -0.785 local terms energy: -122.564439 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -20.773 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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -295.297648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.297648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.297648 (E_RNA) where: Base-Base interactions energy: -160.365 where: short stacking energy: -82.144 Base-Backbone interact. energy: -0.197 local terms energy: -134.735800 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -193.551476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.551476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.551476 (E_RNA) where: Base-Base interactions energy: -87.991 where: short stacking energy: -60.196 Base-Backbone interact. energy: -0.781 local terms energy: -104.779436 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -6.266 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: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -165.882616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.882616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.882616 (E_RNA) where: Base-Base interactions energy: -65.048 where: short stacking energy: -32.619 Base-Backbone interact. energy: -0.835 local terms energy: -99.999761 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: 0.151 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -536.085089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.085089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.085089 (E_RNA) where: Base-Base interactions energy: -355.656 where: short stacking energy: -178.056 Base-Backbone interact. energy: -0.014 local terms energy: -180.415307 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -531.580992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.580992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.580992 (E_RNA) where: Base-Base interactions energy: -360.131 where: short stacking energy: -156.137 Base-Backbone interact. energy: -1.626 local terms energy: -169.823134 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -463.820293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.820293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.820293 (E_RNA) where: Base-Base interactions energy: -306.293 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.586 local terms energy: -156.941499 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -36.411 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: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -433.997680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.997680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.997680 (E_RNA) where: Base-Base interactions energy: -285.780 where: short stacking energy: -133.279 Base-Backbone interact. energy: -1.035 local terms energy: -147.182792 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -33.772 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -417.450371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.450371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.450371 (E_RNA) where: Base-Base interactions energy: -271.561 where: short stacking energy: -123.157 Base-Backbone interact. energy: 0.738 local terms energy: -146.627719 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -398.769598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.769598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.769598 (E_RNA) where: Base-Base interactions energy: -245.780 where: short stacking energy: -108.317 Base-Backbone interact. energy: -0.698 local terms energy: -152.291426 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -374.958482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.958482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.958482 (E_RNA) where: Base-Base interactions energy: -242.081 where: short stacking energy: -108.272 Base-Backbone interact. energy: 1.950 local terms energy: -134.827799 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -290.924332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.924332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.924332 (E_RNA) where: Base-Base interactions energy: -166.326 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.229 local terms energy: -124.369583 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -19.848 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -205.433477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.433477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.433477 (E_RNA) where: Base-Base interactions energy: -98.697 where: short stacking energy: -58.267 Base-Backbone interact. energy: -0.879 local terms energy: -105.857046 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -5.255 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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -163.829071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.829071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.829071 (E_RNA) where: Base-Base interactions energy: -86.722 where: short stacking energy: -32.195 Base-Backbone interact. energy: 0.007 local terms energy: -77.113932 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: 9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -522.810581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.810581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.810581 (E_RNA) where: Base-Base interactions energy: -343.045 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.753 local terms energy: -179.012354 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -538.235744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.235744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.235744 (E_RNA) where: Base-Base interactions energy: -366.945 where: short stacking energy: -160.103 Base-Backbone interact. energy: -1.297 local terms energy: -169.993755 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -453.709476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.709476 (E_RNA) where: Base-Base interactions energy: -295.342 where: short stacking energy: -134.877 Base-Backbone interact. energy: 0.636 local terms energy: -159.003437 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -36.071 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -476.643738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.643738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.643738 (E_RNA) where: Base-Base interactions energy: -320.114 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.382 local terms energy: -156.147261 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -427.436397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.436397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.436397 (E_RNA) where: Base-Base interactions energy: -277.788 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.368 local terms energy: -149.280675 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -395.575696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.575696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.575696 (E_RNA) where: Base-Base interactions energy: -260.841 where: short stacking energy: -112.363 Base-Backbone interact. energy: 0.139 local terms energy: -134.873521 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -358.758834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.758834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.758834 (E_RNA) where: Base-Base interactions energy: -219.605 where: short stacking energy: -107.993 Base-Backbone interact. energy: -0.894 local terms energy: -138.259874 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -21.096 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: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -288.879594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.879594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.879594 (E_RNA) where: Base-Base interactions energy: -166.525 where: short stacking energy: -70.045 Base-Backbone interact. energy: -0.869 local terms energy: -121.485652 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -6.816 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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -182.247568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.247568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.247568 (E_RNA) where: Base-Base interactions energy: -94.721 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.426 local terms energy: -87.101035 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -167.799737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.799737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.799737 (E_RNA) where: Base-Base interactions energy: -67.586 where: short stacking energy: -51.955 Base-Backbone interact. energy: 0.706 local terms energy: -100.919551 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -18.112 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: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -545.834091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.834091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.834091 (E_RNA) where: Base-Base interactions energy: -363.490 where: short stacking energy: -155.747 Base-Backbone interact. energy: -1.131 local terms energy: -181.212601 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -48.455 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: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -491.613602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.613602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.613602 (E_RNA) where: Base-Base interactions energy: -309.809 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.040 local terms energy: -181.763661 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -47.814 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -462.692370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.692370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.692370 (E_RNA) where: Base-Base interactions energy: -300.855 where: short stacking energy: -132.569 Base-Backbone interact. energy: -1.079 local terms energy: -160.758449 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -428.652730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.652730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.652730 (E_RNA) where: Base-Base interactions energy: -275.074 where: short stacking energy: -131.544 Base-Backbone interact. energy: -1.253 local terms energy: -152.325548 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -448.657967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.657967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.657967 (E_RNA) where: Base-Base interactions energy: -293.467 where: short stacking energy: -131.401 Base-Backbone interact. energy: -1.334 local terms energy: -153.857042 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -35.015 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -414.292456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.292456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.292456 (E_RNA) where: Base-Base interactions energy: -260.565 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.631 local terms energy: -153.096317 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -311.639621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.639621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.639621 (E_RNA) where: Base-Base interactions energy: -171.280 where: short stacking energy: -93.566 Base-Backbone interact. energy: 0.574 local terms energy: -140.932840 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -297.928563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.928563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.928563 (E_RNA) where: Base-Base interactions energy: -195.721 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.436 local terms energy: -101.772030 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -13.723 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -169.863083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.863083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.863083 (E_RNA) where: Base-Base interactions energy: -64.073 where: short stacking energy: -42.377 Base-Backbone interact. energy: -1.036 local terms energy: -104.753530 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -160.878970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.878970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.878970 (E_RNA) where: Base-Base interactions energy: -71.691 where: short stacking energy: -57.438 Base-Backbone interact. energy: 0.574 local terms energy: -89.762471 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -5.494 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -556.926596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.926596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.926596 (E_RNA) where: Base-Base interactions energy: -371.236 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.420 local terms energy: -185.270767 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -47.520 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: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -521.908436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.908436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.908436 (E_RNA) where: Base-Base interactions energy: -334.701 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.404 local terms energy: -186.803171 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -463.477204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.477204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.477204 (E_RNA) where: Base-Base interactions energy: -310.787 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.212 local terms energy: -152.478164 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -34.273 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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -432.293817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.293817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.293817 (E_RNA) where: Base-Base interactions energy: -281.434 where: short stacking energy: -127.398 Base-Backbone interact. energy: -0.115 local terms energy: -150.744418 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -34.864 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: 183 Temperature: 1.100000 Total energy: -425.869612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.869612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.869612 (E_RNA) where: Base-Base interactions energy: -268.137 where: short stacking energy: -121.274 Base-Backbone interact. energy: -1.210 local terms energy: -156.523353 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -422.778938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.778938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.778938 (E_RNA) where: Base-Base interactions energy: -276.870 where: short stacking energy: -131.187 Base-Backbone interact. energy: -0.272 local terms energy: -145.636086 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -323.204735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.204735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.204735 (E_RNA) where: Base-Base interactions energy: -187.543 where: short stacking energy: -89.010 Base-Backbone interact. energy: -1.781 local terms energy: -133.881086 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -23.084 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: 183 Temperature: 1.250000 Total energy: -315.851540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.851540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.851540 (E_RNA) where: Base-Base interactions energy: -194.638 where: short stacking energy: -103.487 Base-Backbone interact. energy: -1.572 local terms energy: -119.641622 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -18.198 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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -157.824542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.824542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.824542 (E_RNA) where: Base-Base interactions energy: -49.259 where: short stacking energy: -36.328 Base-Backbone interact. energy: -0.266 local terms energy: -108.298923 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: 3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -163.242713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.242713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.242713 (E_RNA) where: Base-Base interactions energy: -65.067 where: short stacking energy: -47.279 Base-Backbone interact. energy: 1.273 local terms energy: -99.448692 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -0.738 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -546.863854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.863854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.863854 (E_RNA) where: Base-Base interactions energy: -368.599 where: short stacking energy: -156.748 Base-Backbone interact. energy: -2.147 local terms energy: -176.117491 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -521.630435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.630435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.630435 (E_RNA) where: Base-Base interactions energy: -348.333 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.943 local terms energy: -172.354361 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -51.578 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -443.868311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.868311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.868311 (E_RNA) where: Base-Base interactions energy: -287.189 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.475 local terms energy: -156.204686 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -435.646237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.646237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.646237 (E_RNA) where: Base-Base interactions energy: -284.706 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.558 local terms energy: -150.382221 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -427.938807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.938807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.938807 (E_RNA) where: Base-Base interactions energy: -278.495 where: short stacking energy: -127.211 Base-Backbone interact. energy: -0.595 local terms energy: -148.848443 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -429.328353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.328353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.328353 (E_RNA) where: Base-Base interactions energy: -279.690 where: short stacking energy: -124.298 Base-Backbone interact. energy: -0.398 local terms energy: -149.240357 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -312.601788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.601788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.601788 (E_RNA) where: Base-Base interactions energy: -178.197 where: short stacking energy: -86.514 Base-Backbone interact. energy: -1.594 local terms energy: -132.811075 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -328.903619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.903619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.903619 (E_RNA) where: Base-Base interactions energy: -207.059 where: short stacking energy: -90.976 Base-Backbone interact. energy: -0.580 local terms energy: -121.264133 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -16.581 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -172.692909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.692909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.692909 (E_RNA) where: Base-Base interactions energy: -90.569 where: short stacking energy: -54.514 Base-Backbone interact. energy: -1.548 local terms energy: -80.576059 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: 5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -153.011674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.011674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.011674 (E_RNA) where: Base-Base interactions energy: -44.134 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.505 local terms energy: -108.372791 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -575.782008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.782008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782008 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -162.363 Base-Backbone interact. energy: -1.269 local terms energy: -183.624196 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -540.229745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.229745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.229745 (E_RNA) where: Base-Base interactions energy: -348.814 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.053 local terms energy: -191.362770 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -481.181993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.181993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.181993 (E_RNA) where: Base-Base interactions energy: -312.077 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.470 local terms energy: -168.634677 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -430.175991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.175991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.175991 (E_RNA) where: Base-Base interactions energy: -276.323 where: short stacking energy: -120.457 Base-Backbone interact. energy: 0.779 local terms energy: -154.631893 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -34.247 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -435.929963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.929963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.929963 (E_RNA) where: Base-Base interactions energy: -287.092 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.494 local terms energy: -148.344768 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -413.837099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.837099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.837099 (E_RNA) where: Base-Base interactions energy: -260.895 where: short stacking energy: -120.513 Base-Backbone interact. energy: -0.570 local terms energy: -152.371998 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -297.426974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.426974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.426974 (E_RNA) where: Base-Base interactions energy: -182.935 where: short stacking energy: -94.540 Base-Backbone interact. energy: 0.415 local terms energy: -114.906224 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -18.800 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: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -337.038448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.038448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.038448 (E_RNA) where: Base-Base interactions energy: -217.216 where: short stacking energy: -97.281 Base-Backbone interact. energy: 0.846 local terms energy: -120.667846 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -233.018144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.018144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.018144 (E_RNA) where: Base-Base interactions energy: -123.365 where: short stacking energy: -67.670 Base-Backbone interact. energy: 0.491 local terms energy: -110.143607 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -167.974544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.974544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.974544 (E_RNA) where: Base-Base interactions energy: -54.895 where: short stacking energy: -33.202 Base-Backbone interact. energy: -0.020 local terms energy: -113.059825 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -527.202572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.202572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.202572 (E_RNA) where: Base-Base interactions energy: -338.989 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.617 local terms energy: -187.596700 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -55.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -554.833137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.833137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833137 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -153.785 Base-Backbone interact. energy: -1.431 local terms energy: -177.816735 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -466.750120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.750120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.750120 (E_RNA) where: Base-Base interactions energy: -305.183 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.823 local terms energy: -160.744527 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -33.771 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: 186 Temperature: 1.050000 Total energy: -443.631217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.631217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.631217 (E_RNA) where: Base-Base interactions energy: -282.667 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.133 local terms energy: -160.830775 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -428.383830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.383830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.383830 (E_RNA) where: Base-Base interactions energy: -276.182 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.093 local terms energy: -152.109295 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -45.329 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: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -420.613586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.613586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.613586 (E_RNA) where: Base-Base interactions energy: -275.278 where: short stacking energy: -129.125 Base-Backbone interact. energy: -0.061 local terms energy: -145.274727 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -385.083810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.083810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.083810 (E_RNA) where: Base-Base interactions energy: -246.621 where: short stacking energy: -114.750 Base-Backbone interact. energy: 0.372 local terms energy: -138.834655 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -312.237137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.237137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.237137 (E_RNA) where: Base-Base interactions energy: -188.691 where: short stacking energy: -101.020 Base-Backbone interact. energy: 0.184 local terms energy: -123.729885 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -17.309 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: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -288.878831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.878831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.878831 (E_RNA) where: Base-Base interactions energy: -177.792 where: short stacking energy: -76.350 Base-Backbone interact. energy: -0.957 local terms energy: -110.129595 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -150.211860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.211860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.211860 (E_RNA) where: Base-Base interactions energy: -46.695 where: short stacking energy: -43.996 Base-Backbone interact. energy: -0.430 local terms energy: -103.087311 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -524.968475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.968475 (E_RNA) where: Base-Base interactions energy: -340.333 where: short stacking energy: -159.407 Base-Backbone interact. energy: 0.987 local terms energy: -185.622447 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -51.222 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -566.221038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.221038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221038 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -166.934 Base-Backbone interact. energy: -1.211 local terms energy: -173.146998 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -453.964187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.964187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.964187 (E_RNA) where: Base-Base interactions energy: -288.871 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.189 local terms energy: -164.904418 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -446.186472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.186472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.186472 (E_RNA) where: Base-Base interactions energy: -279.918 where: short stacking energy: -127.057 Base-Backbone interact. energy: -0.082 local terms energy: -166.186714 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -35.102 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -435.459884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.459884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.459884 (E_RNA) where: Base-Base interactions energy: -277.766 where: short stacking energy: -129.960 Base-Backbone interact. energy: 0.337 local terms energy: -158.030273 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -407.611360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.611360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.611360 (E_RNA) where: Base-Base interactions energy: -271.518 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.361 local terms energy: -135.732266 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -382.377668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.377668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.377668 (E_RNA) where: Base-Base interactions energy: -242.600 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.134 local terms energy: -139.643131 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -314.166568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.166568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.166568 (E_RNA) where: Base-Base interactions energy: -190.404 where: short stacking energy: -78.387 Base-Backbone interact. energy: -0.381 local terms energy: -123.381546 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -16.415 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: 187 Temperature: 1.300000 Total energy: -281.509158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.509158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.509158 (E_RNA) where: Base-Base interactions energy: -160.400 where: short stacking energy: -69.731 Base-Backbone interact. energy: -1.433 local terms energy: -119.675404 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -183.822075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.822075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.822075 (E_RNA) where: Base-Base interactions energy: -101.396 where: short stacking energy: -49.316 Base-Backbone interact. energy: -1.515 local terms energy: -80.910477 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: 3.575 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -556.229529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.229529 (E_RNA) where: Base-Base interactions energy: -389.083 where: short stacking energy: -146.985 Base-Backbone interact. energy: -1.147 local terms energy: -165.999913 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -43.156 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: 188 Temperature: 0.950000 Total energy: -527.325636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325636 (E_RNA) where: Base-Base interactions energy: -333.474 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.027 local terms energy: -193.824678 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -465.503700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.503700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.503700 (E_RNA) where: Base-Base interactions energy: -302.174 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.695 local terms energy: -162.634062 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -41.288 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -452.877347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.877347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.877347 (E_RNA) where: Base-Base interactions energy: -288.819 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.566 local terms energy: -163.491960 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -420.795953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.795953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.795953 (E_RNA) where: Base-Base interactions energy: -268.653 where: short stacking energy: -126.828 Base-Backbone interact. energy: 2.026 local terms energy: -154.168539 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -30.614 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: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -408.345015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.345015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.345015 (E_RNA) where: Base-Base interactions energy: -260.409 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.231 local terms energy: -147.704074 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -25.911 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -389.861811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.861811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.861811 (E_RNA) where: Base-Base interactions energy: -251.393 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.189 local terms energy: -138.279482 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -26.872 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -314.458200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.458200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.458200 (E_RNA) where: Base-Base interactions energy: -191.537 where: short stacking energy: -78.308 Base-Backbone interact. energy: -0.194 local terms energy: -122.727659 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -266.579460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.579460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.579460 (E_RNA) where: Base-Base interactions energy: -160.091 where: short stacking energy: -81.203 Base-Backbone interact. energy: 2.098 local terms energy: -108.586534 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -206.987849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.987849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.987849 (E_RNA) where: Base-Base interactions energy: -96.251 where: short stacking energy: -52.277 Base-Backbone interact. energy: 1.218 local terms energy: -111.954732 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -563.219168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.219168 (E_RNA) where: Base-Base interactions energy: -383.599 where: short stacking energy: -150.148 Base-Backbone interact. energy: -1.103 local terms energy: -178.517563 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -520.930209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.930209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.930209 (E_RNA) where: Base-Base interactions energy: -340.834 where: short stacking energy: -174.613 Base-Backbone interact. energy: -0.009 local terms energy: -180.087518 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -53.809 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: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -453.964537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.964537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.964537 (E_RNA) where: Base-Base interactions energy: -290.101 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.049 local terms energy: -163.814321 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -32.868 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -451.851389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.851389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.851389 (E_RNA) where: Base-Base interactions energy: -290.636 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.297 local terms energy: -160.918066 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -406.183276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.183276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.183276 (E_RNA) where: Base-Base interactions energy: -265.557 where: short stacking energy: -120.015 Base-Backbone interact. energy: 0.557 local terms energy: -141.182914 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -33.886 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: 189 Temperature: 1.150000 Total energy: -402.394992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.394992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.394992 (E_RNA) where: Base-Base interactions energy: -256.895 where: short stacking energy: -116.534 Base-Backbone interact. energy: -1.459 local terms energy: -144.040714 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -404.111785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.111785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.111785 (E_RNA) where: Base-Base interactions energy: -258.761 where: short stacking energy: -125.180 Base-Backbone interact. energy: 1.359 local terms energy: -146.709063 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -344.580861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.580861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.580861 (E_RNA) where: Base-Base interactions energy: -212.836 where: short stacking energy: -105.173 Base-Backbone interact. energy: -0.446 local terms energy: -131.299143 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -280.517591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.517591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.517591 (E_RNA) where: Base-Base interactions energy: -166.307 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.321 local terms energy: -113.889848 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -260.318319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.318319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.318319 (E_RNA) where: Base-Base interactions energy: -154.544 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.590 local terms energy: -105.184037 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -561.383333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.383333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383333 (E_RNA) where: Base-Base interactions energy: -391.620 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.287 local terms energy: -169.476389 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -510.866760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.866760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.866760 (E_RNA) where: Base-Base interactions energy: -327.274 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.038 local terms energy: -183.554316 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -478.277165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.277165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.277165 (E_RNA) where: Base-Base interactions energy: -324.737 where: short stacking energy: -152.189 Base-Backbone interact. energy: 0.613 local terms energy: -154.152798 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -437.273116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.273116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.273116 (E_RNA) where: Base-Base interactions energy: -271.150 where: short stacking energy: -124.752 Base-Backbone interact. energy: -0.401 local terms energy: -165.721588 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -39.898 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -393.409908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.409908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.409908 (E_RNA) where: Base-Base interactions energy: -244.387 where: short stacking energy: -103.155 Base-Backbone interact. energy: 3.901 local terms energy: -152.923645 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -394.687151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.687151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.687151 (E_RNA) where: Base-Base interactions energy: -256.914 where: short stacking energy: -110.203 Base-Backbone interact. energy: -0.780 local terms energy: -136.992629 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -375.472316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.472316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.472316 (E_RNA) where: Base-Base interactions energy: -236.462 where: short stacking energy: -101.424 Base-Backbone interact. energy: -0.256 local terms energy: -138.754603 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -29.765 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -341.961413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.961413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.961413 (E_RNA) where: Base-Base interactions energy: -204.719 where: short stacking energy: -91.667 Base-Backbone interact. energy: 1.106 local terms energy: -138.348684 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -274.174014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.174014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.174014 (E_RNA) where: Base-Base interactions energy: -155.056 where: short stacking energy: -73.930 Base-Backbone interact. energy: 0.057 local terms energy: -119.175205 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -219.859568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.859568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.859568 (E_RNA) where: Base-Base interactions energy: -111.396 where: short stacking energy: -68.480 Base-Backbone interact. energy: -1.561 local terms energy: -106.903396 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -554.811009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.811009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811009 (E_RNA) where: Base-Base interactions energy: -385.118 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.859 local terms energy: -168.833268 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -521.551147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.551147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.551147 (E_RNA) where: Base-Base interactions energy: -340.871 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.148 local terms energy: -180.532509 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -56.930 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -483.665068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.665068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.665068 (E_RNA) where: Base-Base interactions energy: -328.058 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.288 local terms energy: -155.319695 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -427.580619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.580619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.580619 (E_RNA) where: Base-Base interactions energy: -280.162 where: short stacking energy: -123.870 Base-Backbone interact. energy: 0.912 local terms energy: -148.330077 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -23.500 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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -400.958341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.958341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.958341 (E_RNA) where: Base-Base interactions energy: -257.151 where: short stacking energy: -111.766 Base-Backbone interact. energy: -0.171 local terms energy: -143.637045 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -27.659 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: 191 Temperature: 1.150000 Total energy: -380.409425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.409425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.409425 (E_RNA) where: Base-Base interactions energy: -250.437 where: short stacking energy: -108.328 Base-Backbone interact. energy: -0.416 local terms energy: -129.555729 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -376.363483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.363483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.363483 (E_RNA) where: Base-Base interactions energy: -255.342 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.164 local terms energy: -120.857184 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -348.095676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.095676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.095676 (E_RNA) where: Base-Base interactions energy: -226.860 where: short stacking energy: -114.589 Base-Backbone interact. energy: 0.335 local terms energy: -121.571044 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -271.255705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.255705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.255705 (E_RNA) where: Base-Base interactions energy: -165.555 where: short stacking energy: -77.814 Base-Backbone interact. energy: -0.496 local terms energy: -105.205030 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -198.817325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.817325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.817325 (E_RNA) where: Base-Base interactions energy: -101.376 where: short stacking energy: -60.898 Base-Backbone interact. energy: -0.617 local terms energy: -96.824475 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -4.217 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -550.967038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.967038 (E_RNA) where: Base-Base interactions energy: -371.743 where: short stacking energy: -149.291 Base-Backbone interact. energy: -2.526 local terms energy: -176.698584 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -43.907 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: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -514.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.108981 (E_RNA) where: Base-Base interactions energy: -334.639 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.442 local terms energy: -179.028386 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -52.141 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -478.057411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.057411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.057411 (E_RNA) where: Base-Base interactions energy: -316.347 where: short stacking energy: -144.691 Base-Backbone interact. energy: 0.287 local terms energy: -161.996928 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -43.048 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: 192 Temperature: 1.050000 Total energy: -470.270469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.270469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.270469 (E_RNA) where: Base-Base interactions energy: -308.831 where: short stacking energy: -127.804 Base-Backbone interact. energy: -1.864 local terms energy: -159.575094 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -44.400 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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -412.823365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.823365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.823365 (E_RNA) where: Base-Base interactions energy: -271.325 where: short stacking energy: -119.209 Base-Backbone interact. energy: 2.355 local terms energy: -143.853396 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -31.632 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: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -370.422310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.422310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.422310 (E_RNA) where: Base-Base interactions energy: -220.329 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.198 local terms energy: -149.894607 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -398.250095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.250095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.250095 (E_RNA) where: Base-Base interactions energy: -252.615 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.690 local terms energy: -144.945462 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -326.445138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.445138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.445138 (E_RNA) where: Base-Base interactions energy: -213.853 where: short stacking energy: -99.006 Base-Backbone interact. energy: -0.037 local terms energy: -112.554988 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -284.388707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.388707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.388707 (E_RNA) where: Base-Base interactions energy: -154.991 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.531 local terms energy: -128.867455 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -211.376150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.376150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.376150 (E_RNA) where: Base-Base interactions energy: -106.108 where: short stacking energy: -52.985 Base-Backbone interact. energy: 0.650 local terms energy: -105.918597 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -543.323537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.323537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323537 (E_RNA) where: Base-Base interactions energy: -360.906 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.958 local terms energy: -181.459482 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -519.354797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.354797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.354797 (E_RNA) where: Base-Base interactions energy: -343.268 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.105 local terms energy: -175.981451 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -477.899064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.899064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.899064 (E_RNA) where: Base-Base interactions energy: -309.069 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.129 local terms energy: -168.700911 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -45.982 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -459.655536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.655536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.655536 (E_RNA) where: Base-Base interactions energy: -305.583 where: short stacking energy: -124.505 Base-Backbone interact. energy: 0.050 local terms energy: -154.122623 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -30.177 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: 193 Temperature: 1.100000 Total energy: -410.039535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.039535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.039535 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.217 local terms energy: -150.393708 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -420.322340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.322340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.322340 (E_RNA) where: Base-Base interactions energy: -279.260 where: short stacking energy: -127.091 Base-Backbone interact. energy: -1.594 local terms energy: -139.468629 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -385.561106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.561106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.561106 (E_RNA) where: Base-Base interactions energy: -248.655 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.480 local terms energy: -136.426341 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -334.545962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.545962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.545962 (E_RNA) where: Base-Base interactions energy: -197.957 where: short stacking energy: -86.878 Base-Backbone interact. energy: -0.293 local terms energy: -136.295683 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -22.916 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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -293.701763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.701763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.701763 (E_RNA) where: Base-Base interactions energy: -183.127 where: short stacking energy: -81.139 Base-Backbone interact. energy: 1.783 local terms energy: -112.357858 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -234.116912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.116912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.116912 (E_RNA) where: Base-Base interactions energy: -127.646 where: short stacking energy: -68.886 Base-Backbone interact. energy: -0.135 local terms energy: -106.336188 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -7.841 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: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -543.605936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.605936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.605936 (E_RNA) where: Base-Base interactions energy: -362.732 where: short stacking energy: -152.035 Base-Backbone interact. energy: -2.522 local terms energy: -178.352000 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -520.278441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.278441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.278441 (E_RNA) where: Base-Base interactions energy: -338.305 where: short stacking energy: -166.107 Base-Backbone interact. energy: 0.600 local terms energy: -182.573814 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -475.522023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522023 (E_RNA) where: Base-Base interactions energy: -308.782 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.965 local terms energy: -165.774366 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -453.096327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.096327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.096327 (E_RNA) where: Base-Base interactions energy: -294.179 where: short stacking energy: -126.607 Base-Backbone interact. energy: -0.118 local terms energy: -158.799429 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -34.529 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -436.838487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.838487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.838487 (E_RNA) where: Base-Base interactions energy: -287.691 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.179 local terms energy: -148.969327 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -414.265957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.265957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.265957 (E_RNA) where: Base-Base interactions energy: -264.634 where: short stacking energy: -131.008 Base-Backbone interact. energy: -0.492 local terms energy: -149.139773 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -325.604621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.604621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.604621 (E_RNA) where: Base-Base interactions energy: -196.021 where: short stacking energy: -90.102 Base-Backbone interact. energy: -0.491 local terms energy: -129.093446 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -285.895892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.895892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.895892 (E_RNA) where: Base-Base interactions energy: -178.421 where: short stacking energy: -80.195 Base-Backbone interact. energy: 0.610 local terms energy: -108.084648 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -13.837 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: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -275.298470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.298470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.298470 (E_RNA) where: Base-Base interactions energy: -152.373 where: short stacking energy: -76.220 Base-Backbone interact. energy: 0.016 local terms energy: -122.941662 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -216.904971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.904971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.904971 (E_RNA) where: Base-Base interactions energy: -112.864 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.350 local terms energy: -103.690984 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -20.474 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: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -546.020149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.020149 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.895 local terms energy: -166.756521 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -45.812 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -517.414752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.414752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.414752 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.015 local terms energy: -183.155488 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -53.687 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -447.567358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.567358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.567358 (E_RNA) where: Base-Base interactions energy: -285.436 where: short stacking energy: -136.284 Base-Backbone interact. energy: -1.538 local terms energy: -160.593999 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -34.299 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -450.013503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.013503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.013503 (E_RNA) where: Base-Base interactions energy: -283.136 where: short stacking energy: -118.150 Base-Backbone interact. energy: -0.693 local terms energy: -166.184199 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -416.108744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.108744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.108744 (E_RNA) where: Base-Base interactions energy: -263.183 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.694 local terms energy: -152.231277 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -27.323 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: 195 Temperature: 1.150000 Total energy: -413.507708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.507708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.507708 (E_RNA) where: Base-Base interactions energy: -258.250 where: short stacking energy: -109.495 Base-Backbone interact. energy: -0.281 local terms energy: -154.977447 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -30.271 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -327.614323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.614323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.614323 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -82.596 Base-Backbone interact. energy: -1.173 local terms energy: -114.697870 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -297.559307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.559307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.559307 (E_RNA) where: Base-Base interactions energy: -184.009 where: short stacking energy: -77.612 Base-Backbone interact. energy: 0.564 local terms energy: -114.114796 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -306.615495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.615495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.615495 (E_RNA) where: Base-Base interactions energy: -185.789 where: short stacking energy: -76.424 Base-Backbone interact. energy: -1.557 local terms energy: -119.268855 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -18.963 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -171.173239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.173239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.173239 (E_RNA) where: Base-Base interactions energy: -90.570 where: short stacking energy: -49.038 Base-Backbone interact. energy: 0.917 local terms energy: -81.519824 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: 5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -535.196411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.196411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.196411 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.029 local terms energy: -187.205767 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -55.634 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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -536.614429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.614429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.614429 (E_RNA) where: Base-Base interactions energy: -362.078 where: short stacking energy: -150.066 Base-Backbone interact. energy: -1.801 local terms energy: -172.735799 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -483.115229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.115229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.115229 (E_RNA) where: Base-Base interactions energy: -329.253 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.289 local terms energy: -153.573576 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -426.945255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.945255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.945255 (E_RNA) where: Base-Base interactions energy: -261.426 where: short stacking energy: -115.874 Base-Backbone interact. energy: -1.004 local terms energy: -164.515987 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -38.629 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: 196 Temperature: 1.100000 Total energy: -426.032726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.032726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.032726 (E_RNA) where: Base-Base interactions energy: -263.618 where: short stacking energy: -124.370 Base-Backbone interact. energy: 0.035 local terms energy: -162.449685 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -407.747464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.747464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.747464 (E_RNA) where: Base-Base interactions energy: -263.253 where: short stacking energy: -117.711 Base-Backbone interact. energy: 0.037 local terms energy: -144.531691 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -28.957 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: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -333.611816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.611816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.611816 (E_RNA) where: Base-Base interactions energy: -207.872 where: short stacking energy: -90.067 Base-Backbone interact. energy: -0.308 local terms energy: -125.431967 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -300.505213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.505213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.505213 (E_RNA) where: Base-Base interactions energy: -179.998 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.013 local terms energy: -120.494041 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -15.449 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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -311.853576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.853576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.853576 (E_RNA) where: Base-Base interactions energy: -187.829 where: short stacking energy: -92.613 Base-Backbone interact. energy: 0.456 local terms energy: -124.481025 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -197.047920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.047920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.047920 (E_RNA) where: Base-Base interactions energy: -93.683 where: short stacking energy: -61.287 Base-Backbone interact. energy: 2.136 local terms energy: -105.500916 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -545.317469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.317469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.317469 (E_RNA) where: Base-Base interactions energy: -341.133 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.057 local terms energy: -204.127678 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -60.481 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -534.278066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.278066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.278066 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -146.330 Base-Backbone interact. energy: -1.981 local terms energy: -166.159189 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -458.694761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.694761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.694761 (E_RNA) where: Base-Base interactions energy: -299.923 where: short stacking energy: -133.344 Base-Backbone interact. energy: 0.428 local terms energy: -159.199613 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -456.772032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.772032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.772032 (E_RNA) where: Base-Base interactions energy: -292.642 where: short stacking energy: -138.467 Base-Backbone interact. energy: -1.026 local terms energy: -163.104673 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -37.357 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -437.578186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.578186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.578186 (E_RNA) where: Base-Base interactions energy: -280.044 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.228 local terms energy: -157.306708 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -408.012639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.012639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.012639 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -125.981 Base-Backbone interact. energy: 0.447 local terms energy: -152.737823 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -28.767 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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -323.407674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.407674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.407674 (E_RNA) where: Base-Base interactions energy: -204.057 where: short stacking energy: -92.754 Base-Backbone interact. energy: 0.617 local terms energy: -119.968027 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -15.341 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: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -332.179521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.179521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.179521 (E_RNA) where: Base-Base interactions energy: -207.533 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.419 local terms energy: -124.226808 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -26.018 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: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -300.001661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.001661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.001661 (E_RNA) where: Base-Base interactions energy: -178.773 where: short stacking energy: -82.766 Base-Backbone interact. energy: 3.681 local terms energy: -124.910058 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -15.494 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: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -243.828464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.828464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.828464 (E_RNA) where: Base-Base interactions energy: -137.425 where: short stacking energy: -57.875 Base-Backbone interact. energy: 2.112 local terms energy: -108.515499 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -545.463090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.463090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.463090 (E_RNA) where: Base-Base interactions energy: -374.708 where: short stacking energy: -148.894 Base-Backbone interact. energy: 2.425 local terms energy: -173.179880 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -521.067286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.067286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.067286 (E_RNA) where: Base-Base interactions energy: -327.936 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.780 local terms energy: -192.351352 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -55.413 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: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -465.421713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.421713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.421713 (E_RNA) where: Base-Base interactions energy: -306.052 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.724 local terms energy: -158.646054 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -459.237438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.237438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.237438 (E_RNA) where: Base-Base interactions energy: -306.069 where: short stacking energy: -139.863 Base-Backbone interact. energy: -1.146 local terms energy: -152.022820 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -420.020655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.020655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.020655 (E_RNA) where: Base-Base interactions energy: -265.153 where: short stacking energy: -125.512 Base-Backbone interact. energy: -1.502 local terms energy: -153.365711 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -414.130255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.130255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.130255 (E_RNA) where: Base-Base interactions energy: -269.250 where: short stacking energy: -121.893 Base-Backbone interact. energy: -0.186 local terms energy: -144.694749 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -338.233736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.233736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.233736 (E_RNA) where: Base-Base interactions energy: -220.041 where: short stacking energy: -94.738 Base-Backbone interact. energy: 0.219 local terms energy: -118.412545 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -304.081961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.081961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.081961 (E_RNA) where: Base-Base interactions energy: -186.940 where: short stacking energy: -88.628 Base-Backbone interact. energy: 4.743 local terms energy: -121.885481 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: 0.499 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -330.457395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.457395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.457395 (E_RNA) where: Base-Base interactions energy: -202.566 where: short stacking energy: -103.256 Base-Backbone interact. energy: -0.116 local terms energy: -127.775598 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -242.857070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.857070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.857070 (E_RNA) where: Base-Base interactions energy: -127.697 where: short stacking energy: -59.449 Base-Backbone interact. energy: 0.035 local terms energy: -115.194754 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -17.287 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -571.006798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.006798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006798 (E_RNA) where: Base-Base interactions energy: -389.760 where: short stacking energy: -163.592 Base-Backbone interact. energy: -1.503 local terms energy: -179.743753 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -527.158696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.158696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.158696 (E_RNA) where: Base-Base interactions energy: -334.660 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.786 local terms energy: -191.713167 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -55.643 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: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -436.881160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.881160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.881160 (E_RNA) where: Base-Base interactions energy: -293.722 where: short stacking energy: -125.268 Base-Backbone interact. energy: -0.567 local terms energy: -142.592166 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -447.751452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.751452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.751452 (E_RNA) where: Base-Base interactions energy: -298.103 where: short stacking energy: -132.931 Base-Backbone interact. energy: -0.393 local terms energy: -149.255968 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -36.154 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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -421.665457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.665457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.665457 (E_RNA) where: Base-Base interactions energy: -282.782 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.324 local terms energy: -138.559374 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -394.577834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.577834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.577834 (E_RNA) where: Base-Base interactions energy: -258.822 where: short stacking energy: -112.419 Base-Backbone interact. energy: 0.721 local terms energy: -136.476884 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -24.813 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -313.740697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.740697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.740697 (E_RNA) where: Base-Base interactions energy: -191.550 where: short stacking energy: -76.004 Base-Backbone interact. energy: -1.998 local terms energy: -120.192518 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -356.091750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.091750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.091750 (E_RNA) where: Base-Base interactions energy: -216.512 where: short stacking energy: -101.181 Base-Backbone interact. energy: -0.563 local terms energy: -139.016437 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -20.232 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: 199 Temperature: 1.300000 Total energy: -271.154406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.154406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.154406 (E_RNA) where: Base-Base interactions energy: -160.054 where: short stacking energy: -69.897 Base-Backbone interact. energy: -0.763 local terms energy: -110.337112 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -265.404589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.404589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.404589 (E_RNA) where: Base-Base interactions energy: -146.418 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.201 local terms energy: -118.786373 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -569.823699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823699 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -168.079 Base-Backbone interact. energy: -1.654 local terms energy: -183.213570 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -517.652607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.652607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.652607 (E_RNA) where: Base-Base interactions energy: -338.427 where: short stacking energy: -166.764 Base-Backbone interact. energy: 0.459 local terms energy: -179.684690 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -448.688716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.688716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.688716 (E_RNA) where: Base-Base interactions energy: -284.050 where: short stacking energy: -129.882 Base-Backbone interact. energy: -0.240 local terms energy: -164.399271 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -442.171065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.171065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.171065 (E_RNA) where: Base-Base interactions energy: -281.459 where: short stacking energy: -131.691 Base-Backbone interact. energy: -0.992 local terms energy: -159.719715 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -420.643070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.643070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.643070 (E_RNA) where: Base-Base interactions energy: -259.726 where: short stacking energy: -121.705 Base-Backbone interact. energy: 0.365 local terms energy: -161.281506 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -398.862638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.862638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.862638 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -113.257 Base-Backbone interact. energy: 2.800 local terms energy: -151.366213 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -367.414994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.414994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.414994 (E_RNA) where: Base-Base interactions energy: -232.150 where: short stacking energy: -117.106 Base-Backbone interact. energy: 0.421 local terms energy: -135.685407 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -270.719185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.719185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.719185 (E_RNA) where: Base-Base interactions energy: -147.051 where: short stacking energy: -69.659 Base-Backbone interact. energy: -0.913 local terms energy: -122.754713 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -16.206 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -260.662713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.662713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.662713 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.135 local terms energy: -117.615426 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -17.146 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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -255.639478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.639478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.639478 (E_RNA) where: Base-Base interactions energy: -140.165 where: short stacking energy: -57.725 Base-Backbone interact. energy: -0.226 local terms energy: -115.249071 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -559.682819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.682819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.682819 (E_RNA) where: Base-Base interactions energy: -389.742 where: short stacking energy: -174.423 Base-Backbone interact. energy: -1.426 local terms energy: -168.514836 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -51.560 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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -521.622239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.622239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.622239 (E_RNA) where: Base-Base interactions energy: -349.617 where: short stacking energy: -177.390 Base-Backbone interact. energy: -0.043 local terms energy: -171.962053 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.711 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -435.704197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.704197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.704197 (E_RNA) where: Base-Base interactions energy: -271.001 where: short stacking energy: -128.137 Base-Backbone interact. energy: -1.020 local terms energy: -163.683628 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -36.706 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: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -443.165111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.165111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.165111 (E_RNA) where: Base-Base interactions energy: -275.113 where: short stacking energy: -133.043 Base-Backbone interact. energy: -0.996 local terms energy: -167.055659 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -32.724 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: 201 Temperature: 1.100000 Total energy: -426.696153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.696153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.696153 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -125.958 Base-Backbone interact. energy: -0.623 local terms energy: -154.801074 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -35.791 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -387.463660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.463660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.463660 (E_RNA) where: Base-Base interactions energy: -256.893 where: short stacking energy: -107.066 Base-Backbone interact. energy: 0.905 local terms energy: -131.475619 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -368.758383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.758383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.758383 (E_RNA) where: Base-Base interactions energy: -232.393 where: short stacking energy: -100.896 Base-Backbone interact. energy: -0.687 local terms energy: -135.677926 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -286.251946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.251946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.251946 (E_RNA) where: Base-Base interactions energy: -151.203 where: short stacking energy: -80.048 Base-Backbone interact. energy: -0.174 local terms energy: -134.874034 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -16.580 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -283.381618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.381618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.381618 (E_RNA) where: Base-Base interactions energy: -152.540 where: short stacking energy: -74.633 Base-Backbone interact. energy: -0.619 local terms energy: -130.223430 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.946 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: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -243.526644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.526644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.526644 (E_RNA) where: Base-Base interactions energy: -148.546 where: short stacking energy: -66.158 Base-Backbone interact. energy: -0.559 local terms energy: -94.422098 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -549.736867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.736867 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -160.248 Base-Backbone interact. energy: 3.052 local terms energy: -172.983003 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -526.705511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.705511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.705511 (E_RNA) where: Base-Base interactions energy: -350.902 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.010 local terms energy: -175.794108 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -454.647523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.647523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.647523 (E_RNA) where: Base-Base interactions energy: -292.931 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.874 local terms energy: -160.842655 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -425.727278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.727278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.727278 (E_RNA) where: Base-Base interactions energy: -272.790 where: short stacking energy: -124.058 Base-Backbone interact. energy: -1.322 local terms energy: -151.615121 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -33.105 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: 202 Temperature: 1.100000 Total energy: -426.630969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.630969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.630969 (E_RNA) where: Base-Base interactions energy: -279.190 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.289 local terms energy: -147.152589 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -393.982522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.982522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.982522 (E_RNA) where: Base-Base interactions energy: -251.969 where: short stacking energy: -110.273 Base-Backbone interact. energy: 0.404 local terms energy: -142.416953 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -26.708 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -372.172224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.172224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.172224 (E_RNA) where: Base-Base interactions energy: -231.991 where: short stacking energy: -116.703 Base-Backbone interact. energy: 0.466 local terms energy: -140.647401 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -276.609655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.609655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.609655 (E_RNA) where: Base-Base interactions energy: -157.833 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.198 local terms energy: -118.579037 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -251.431724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.431724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.431724 (E_RNA) where: Base-Base interactions energy: -146.887 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.929 local terms energy: -103.616057 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -261.421006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.421006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.421006 (E_RNA) where: Base-Base interactions energy: -152.897 where: short stacking energy: -61.260 Base-Backbone interact. energy: 1.873 local terms energy: -110.396848 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -545.817974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.817974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.817974 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -161.142 Base-Backbone interact. energy: -1.020 local terms energy: -160.151124 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -518.474005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.474005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.474005 (E_RNA) where: Base-Base interactions energy: -348.807 where: short stacking energy: -177.030 Base-Backbone interact. energy: -0.014 local terms energy: -169.652709 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -450.900375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.900375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.900375 (E_RNA) where: Base-Base interactions energy: -293.676 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.683 local terms energy: -156.541179 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -35.978 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -421.513625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.513625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.513625 (E_RNA) where: Base-Base interactions energy: -278.468 where: short stacking energy: -123.819 Base-Backbone interact. energy: -0.434 local terms energy: -142.611511 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -27.491 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: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -427.487404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.487404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.487404 (E_RNA) where: Base-Base interactions energy: -282.424 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.086 local terms energy: -144.977344 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -378.957438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.957438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.957438 (E_RNA) where: Base-Base interactions energy: -242.306 where: short stacking energy: -100.826 Base-Backbone interact. energy: 0.659 local terms energy: -137.311004 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -386.404604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.404604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.404604 (E_RNA) where: Base-Base interactions energy: -246.675 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.210 local terms energy: -139.519723 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -26.397 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -273.964609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.964609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.964609 (E_RNA) where: Base-Base interactions energy: -151.879 where: short stacking energy: -84.002 Base-Backbone interact. energy: -1.689 local terms energy: -120.396208 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -282.059389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.059389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.059389 (E_RNA) where: Base-Base interactions energy: -172.615 where: short stacking energy: -79.179 Base-Backbone interact. energy: -0.907 local terms energy: -108.537128 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -8.266 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -270.777060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.777060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.777060 (E_RNA) where: Base-Base interactions energy: -156.446 where: short stacking energy: -82.547 Base-Backbone interact. energy: -0.566 local terms energy: -113.765073 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -13.873 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -523.510079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.510079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.510079 (E_RNA) where: Base-Base interactions energy: -336.140 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.001 local terms energy: -187.369386 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -542.316199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.316199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.316199 (E_RNA) where: Base-Base interactions energy: -370.208 where: short stacking energy: -160.320 Base-Backbone interact. energy: -2.174 local terms energy: -169.934037 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -453.999884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.999884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.999884 (E_RNA) where: Base-Base interactions energy: -302.674 where: short stacking energy: -123.803 Base-Backbone interact. energy: 0.072 local terms energy: -151.397722 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -440.300431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.300431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.300431 (E_RNA) where: Base-Base interactions energy: -284.757 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.071 local terms energy: -155.472112 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -411.055040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.055040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.055040 (E_RNA) where: Base-Base interactions energy: -273.980 where: short stacking energy: -125.450 Base-Backbone interact. energy: -1.248 local terms energy: -135.826676 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -398.464720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.464720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.464720 (E_RNA) where: Base-Base interactions energy: -262.591 where: short stacking energy: -130.567 Base-Backbone interact. energy: -2.477 local terms energy: -133.396804 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -36.663 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: 204 Temperature: 1.200000 Total energy: -388.597402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.597402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.597402 (E_RNA) where: Base-Base interactions energy: -261.979 where: short stacking energy: -111.295 Base-Backbone interact. energy: 0.118 local terms energy: -126.736086 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -276.093765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.093765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.093765 (E_RNA) where: Base-Base interactions energy: -150.977 where: short stacking energy: -78.728 Base-Backbone interact. energy: 0.094 local terms energy: -125.210858 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -275.189806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.189806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.189806 (E_RNA) where: Base-Base interactions energy: -162.880 where: short stacking energy: -80.620 Base-Backbone interact. energy: 0.659 local terms energy: -112.968960 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -267.996085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.996085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.996085 (E_RNA) where: Base-Base interactions energy: -156.071 where: short stacking energy: -60.234 Base-Backbone interact. energy: 0.370 local terms energy: -112.295476 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -12.926 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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -534.275238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275238 (E_RNA) where: Base-Base interactions energy: -346.557 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.007 local terms energy: -187.710870 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -55.623 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: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -533.782288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.782288 (E_RNA) where: Base-Base interactions energy: -371.791 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.532 local terms energy: -161.459322 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -460.113908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.113908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.113908 (E_RNA) where: Base-Base interactions energy: -298.834 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.375 local terms energy: -160.904781 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -456.863152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.863152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.863152 (E_RNA) where: Base-Base interactions energy: -302.033 where: short stacking energy: -133.672 Base-Backbone interact. energy: -1.131 local terms energy: -153.699065 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -409.529081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.529081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.529081 (E_RNA) where: Base-Base interactions energy: -262.400 where: short stacking energy: -120.093 Base-Backbone interact. energy: -0.138 local terms energy: -146.991154 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -395.895635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.895635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.895635 (E_RNA) where: Base-Base interactions energy: -253.746 where: short stacking energy: -108.481 Base-Backbone interact. energy: 1.016 local terms energy: -143.165273 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -403.113811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.113811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.113811 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -106.518 Base-Backbone interact. energy: -1.253 local terms energy: -145.039382 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -300.106273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.106273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.106273 (E_RNA) where: Base-Base interactions energy: -180.357 where: short stacking energy: -84.510 Base-Backbone interact. energy: 1.584 local terms energy: -121.333382 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -16.771 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -254.263573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.263573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.263573 (E_RNA) where: Base-Base interactions energy: -136.478 where: short stacking energy: -77.052 Base-Backbone interact. energy: -1.046 local terms energy: -116.739374 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -18.833 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: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -257.388478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.388478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.388478 (E_RNA) where: Base-Base interactions energy: -144.538 where: short stacking energy: -69.224 Base-Backbone interact. energy: 0.667 local terms energy: -113.517195 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -534.238504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.238504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.238504 (E_RNA) where: Base-Base interactions energy: -364.000 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.960 local terms energy: -169.278260 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -526.871272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.871272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.871272 (E_RNA) where: Base-Base interactions energy: -333.403 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.735 local terms energy: -192.733917 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -449.396592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.396592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.396592 (E_RNA) where: Base-Base interactions energy: -291.463 where: short stacking energy: -134.637 Base-Backbone interact. energy: -1.637 local terms energy: -156.296970 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -430.410513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.410513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.410513 (E_RNA) where: Base-Base interactions energy: -279.576 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.037 local terms energy: -150.797613 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -31.427 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -423.086353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.086353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.086353 (E_RNA) where: Base-Base interactions energy: -277.386 where: short stacking energy: -118.847 Base-Backbone interact. energy: 0.547 local terms energy: -146.247188 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -416.434293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.434293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.434293 (E_RNA) where: Base-Base interactions energy: -281.935 where: short stacking energy: -131.607 Base-Backbone interact. energy: -0.774 local terms energy: -133.724723 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -30.906 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: 206 Temperature: 1.200000 Total energy: -395.214011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.214011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.214011 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -119.115 Base-Backbone interact. energy: -0.891 local terms energy: -129.262130 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -292.000210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.000210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.000210 (E_RNA) where: Base-Base interactions energy: -162.503 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.753 local terms energy: -128.743979 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -14.949 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -277.647096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.647096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.647096 (E_RNA) where: Base-Base interactions energy: -158.010 where: short stacking energy: -69.576 Base-Backbone interact. energy: 1.079 local terms energy: -120.716666 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -242.634319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.634319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.634319 (E_RNA) where: Base-Base interactions energy: -120.151 where: short stacking energy: -64.068 Base-Backbone interact. energy: 0.807 local terms energy: -123.290701 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -557.632113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.632113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632113 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -157.310 Base-Backbone interact. energy: -1.346 local terms energy: -171.250253 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -526.413603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.413603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.413603 (E_RNA) where: Base-Base interactions energy: -339.413 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.038 local terms energy: -186.961990 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -457.386491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.386491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.386491 (E_RNA) where: Base-Base interactions energy: -301.036 where: short stacking energy: -139.286 Base-Backbone interact. energy: 0.513 local terms energy: -156.863209 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -40.846 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -434.376814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.376814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.376814 (E_RNA) where: Base-Base interactions energy: -272.133 where: short stacking energy: -131.355 Base-Backbone interact. energy: 1.185 local terms energy: -163.428797 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -33.998 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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -422.993392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.993392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.993392 (E_RNA) where: Base-Base interactions energy: -274.432 where: short stacking energy: -129.647 Base-Backbone interact. energy: -1.164 local terms energy: -147.397553 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -421.679446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.679446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.679446 (E_RNA) where: Base-Base interactions energy: -285.706 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.524 local terms energy: -135.449194 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -373.899262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.899262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.899262 (E_RNA) where: Base-Base interactions energy: -230.388 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.766 local terms energy: -142.744834 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -28.877 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: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -294.591801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.591801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.591801 (E_RNA) where: Base-Base interactions energy: -179.162 where: short stacking energy: -89.293 Base-Backbone interact. energy: 1.919 local terms energy: -117.348628 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -15.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -290.583640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.583640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.583640 (E_RNA) where: Base-Base interactions energy: -164.700 where: short stacking energy: -88.212 Base-Backbone interact. energy: -2.282 local terms energy: -123.601920 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -18.589 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -249.551197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.551197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.551197 (E_RNA) where: Base-Base interactions energy: -133.382 where: short stacking energy: -61.601 Base-Backbone interact. energy: -0.130 local terms energy: -116.038839 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -565.964080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.964080 (E_RNA) where: Base-Base interactions energy: -382.206 where: short stacking energy: -160.170 Base-Backbone interact. energy: -1.309 local terms energy: -182.448605 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -46.615 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -531.123025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.123025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.123025 (E_RNA) where: Base-Base interactions energy: -354.618 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.029 local terms energy: -176.475658 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -52.809 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -452.260414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.260414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.260414 (E_RNA) where: Base-Base interactions energy: -291.199 where: short stacking energy: -139.346 Base-Backbone interact. energy: 0.223 local terms energy: -161.284504 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.976 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -423.655090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.655090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.655090 (E_RNA) where: Base-Base interactions energy: -271.166 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.039 local terms energy: -152.450231 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -425.025288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.025288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.025288 (E_RNA) where: Base-Base interactions energy: -271.388 where: short stacking energy: -114.821 Base-Backbone interact. energy: -0.163 local terms energy: -153.474154 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -412.859614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.859614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.859614 (E_RNA) where: Base-Base interactions energy: -259.951 where: short stacking energy: -115.433 Base-Backbone interact. energy: -0.158 local terms energy: -152.750451 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -37.191 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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -316.226278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.226278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.226278 (E_RNA) where: Base-Base interactions energy: -176.801 where: short stacking energy: -89.950 Base-Backbone interact. energy: 0.534 local terms energy: -139.959493 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -22.628 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -367.181312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.181312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.181312 (E_RNA) where: Base-Base interactions energy: -250.522 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.401 local terms energy: -116.257426 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -280.314025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.314025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.314025 (E_RNA) where: Base-Base interactions energy: -163.282 where: short stacking energy: -76.304 Base-Backbone interact. energy: 1.990 local terms energy: -119.022785 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -13.392 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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -247.974905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.974905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.974905 (E_RNA) where: Base-Base interactions energy: -148.582 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.481 local terms energy: -98.912488 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -10.414 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -560.934262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.934262 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -155.145 Base-Backbone interact. energy: -2.090 local terms energy: -169.798779 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -44.703 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: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -521.068192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.068192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.068192 (E_RNA) where: Base-Base interactions energy: -338.568 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.558 local terms energy: -181.942935 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -445.415127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.415127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.415127 (E_RNA) where: Base-Base interactions energy: -289.956 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.752 local terms energy: -154.706764 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -426.156491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.156491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.156491 (E_RNA) where: Base-Base interactions energy: -278.641 where: short stacking energy: -126.822 Base-Backbone interact. energy: 0.001 local terms energy: -147.516922 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -32.834 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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -399.843923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.843923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.843923 (E_RNA) where: Base-Base interactions energy: -256.474 where: short stacking energy: -112.998 Base-Backbone interact. energy: 1.331 local terms energy: -144.701301 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -411.508284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.508284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.508284 (E_RNA) where: Base-Base interactions energy: -274.437 where: short stacking energy: -122.878 Base-Backbone interact. energy: 0.617 local terms energy: -137.688005 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -322.134252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134252 (E_RNA) where: Base-Base interactions energy: -187.370 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.144 local terms energy: -134.620728 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -28.513 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -378.896691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.896691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.896691 (E_RNA) where: Base-Base interactions energy: -248.123 where: short stacking energy: -97.167 Base-Backbone interact. energy: -0.189 local terms energy: -130.584962 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -266.019965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.019965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.019965 (E_RNA) where: Base-Base interactions energy: -164.636 where: short stacking energy: -71.145 Base-Backbone interact. energy: -0.092 local terms energy: -101.292001 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -238.626208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.626208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.626208 (E_RNA) where: Base-Base interactions energy: -140.742 where: short stacking energy: -78.072 Base-Backbone interact. energy: -0.179 local terms energy: -97.704705 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -552.484778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484778 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -161.087 Base-Backbone interact. energy: -1.416 local terms energy: -161.630126 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -516.902070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.902070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.902070 (E_RNA) where: Base-Base interactions energy: -335.309 where: short stacking energy: -170.736 Base-Backbone interact. energy: -1.515 local terms energy: -180.078067 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -52.504 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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -457.186480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.186480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.186480 (E_RNA) where: Base-Base interactions energy: -297.378 where: short stacking energy: -144.838 Base-Backbone interact. energy: -0.201 local terms energy: -159.608245 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -45.446 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: 210 Temperature: 1.050000 Total energy: -428.540883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.540883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.540883 (E_RNA) where: Base-Base interactions energy: -275.397 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.611 local terms energy: -152.532094 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -412.296136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.296136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.296136 (E_RNA) where: Base-Base interactions energy: -282.695 where: short stacking energy: -131.664 Base-Backbone interact. energy: -1.304 local terms energy: -128.298008 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -31.243 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -410.863938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.863938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.863938 (E_RNA) where: Base-Base interactions energy: -257.961 where: short stacking energy: -118.328 Base-Backbone interact. energy: -1.419 local terms energy: -151.484050 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -397.784133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.784133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.784133 (E_RNA) where: Base-Base interactions energy: -260.731 where: short stacking energy: -117.253 Base-Backbone interact. energy: -0.198 local terms energy: -136.855668 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -300.078167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.078167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.078167 (E_RNA) where: Base-Base interactions energy: -190.324 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.223 local terms energy: -109.531219 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -8.885 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: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -307.780442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.780442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.780442 (E_RNA) where: Base-Base interactions energy: -175.404 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.720 local terms energy: -131.656703 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -19.202 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -238.654414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.654414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.654414 (E_RNA) where: Base-Base interactions energy: -138.556 where: short stacking energy: -65.470 Base-Backbone interact. energy: 0.565 local terms energy: -100.663023 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -550.359525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.359525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.359525 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -145.205 Base-Backbone interact. energy: -1.843 local terms energy: -167.621508 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -525.441925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.441925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441925 (E_RNA) where: Base-Base interactions energy: -337.371 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.304 local terms energy: -187.767477 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -56.186 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -461.221199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.221199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.221199 (E_RNA) where: Base-Base interactions energy: -300.223 where: short stacking energy: -138.347 Base-Backbone interact. energy: -0.349 local terms energy: -160.649565 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -440.706698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.706698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.706698 (E_RNA) where: Base-Base interactions energy: -286.694 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.123 local terms energy: -153.889127 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -418.502293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.502293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.502293 (E_RNA) where: Base-Base interactions energy: -283.554 where: short stacking energy: -120.559 Base-Backbone interact. energy: 0.941 local terms energy: -135.889668 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -390.946522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.946522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.946522 (E_RNA) where: Base-Base interactions energy: -272.054 where: short stacking energy: -119.289 Base-Backbone interact. energy: -1.317 local terms energy: -117.575996 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -408.476646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.476646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.476646 (E_RNA) where: Base-Base interactions energy: -262.122 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.978 local terms energy: -145.377269 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -25.119 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: 211 Temperature: 1.250000 Total energy: -302.942969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.942969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.942969 (E_RNA) where: Base-Base interactions energy: -166.168 where: short stacking energy: -75.190 Base-Backbone interact. energy: -0.274 local terms energy: -136.501152 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -271.626312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.626312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.626312 (E_RNA) where: Base-Base interactions energy: -166.026 where: short stacking energy: -81.243 Base-Backbone interact. energy: 0.852 local terms energy: -106.451617 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -6.753 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -226.123856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.123856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.123856 (E_RNA) where: Base-Base interactions energy: -114.331 where: short stacking energy: -48.846 Base-Backbone interact. energy: -0.514 local terms energy: -111.278337 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -545.627164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.627164 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -162.539 Base-Backbone interact. energy: -1.262 local terms energy: -166.584841 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -519.848752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.848752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.848752 (E_RNA) where: Base-Base interactions energy: -338.753 where: short stacking energy: -167.477 Base-Backbone interact. energy: -1.011 local terms energy: -180.084760 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -453.201421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.201421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.201421 (E_RNA) where: Base-Base interactions energy: -291.343 where: short stacking energy: -145.595 Base-Backbone interact. energy: 0.703 local terms energy: -162.562095 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -38.553 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -448.028107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.028107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.028107 (E_RNA) where: Base-Base interactions energy: -290.622 where: short stacking energy: -132.899 Base-Backbone interact. energy: -0.011 local terms energy: -157.395457 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -418.488199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.488199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.488199 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -119.189 Base-Backbone interact. energy: 3.284 local terms energy: -164.128271 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -376.355697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.355697 (E_RNA) where: Base-Base interactions energy: -240.429 where: short stacking energy: -102.404 Base-Backbone interact. energy: 0.700 local terms energy: -136.627001 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -414.529312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.529312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.529312 (E_RNA) where: Base-Base interactions energy: -275.143 where: short stacking energy: -110.604 Base-Backbone interact. energy: -0.494 local terms energy: -138.892386 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -24.989 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: 212 Temperature: 1.250000 Total energy: -332.388040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.388040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.388040 (E_RNA) where: Base-Base interactions energy: -203.983 where: short stacking energy: -96.642 Base-Backbone interact. energy: -0.718 local terms energy: -127.687557 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -25.878 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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -269.944537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.944537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.944537 (E_RNA) where: Base-Base interactions energy: -163.297 where: short stacking energy: -78.468 Base-Backbone interact. energy: 4.769 local terms energy: -111.416732 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -242.333389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.333389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.333389 (E_RNA) where: Base-Base interactions energy: -139.829 where: short stacking energy: -59.542 Base-Backbone interact. energy: 0.414 local terms energy: -102.918228 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -543.824383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.824383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824383 (E_RNA) where: Base-Base interactions energy: -378.641 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.617 local terms energy: -164.566565 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -519.658143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.658143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.658143 (E_RNA) where: Base-Base interactions energy: -330.380 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.615 local terms energy: -188.664085 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -439.750800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.750800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.750800 (E_RNA) where: Base-Base interactions energy: -273.184 where: short stacking energy: -122.991 Base-Backbone interact. energy: 0.215 local terms energy: -166.781607 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -431.435205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.435205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.435205 (E_RNA) where: Base-Base interactions energy: -267.236 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.948 local terms energy: -163.251329 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -434.716663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.716663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.716663 (E_RNA) where: Base-Base interactions energy: -282.218 where: short stacking energy: -127.916 Base-Backbone interact. energy: 1.007 local terms energy: -153.505340 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -427.833651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.833651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.833651 (E_RNA) where: Base-Base interactions energy: -294.304 where: short stacking energy: -125.824 Base-Backbone interact. energy: -1.463 local terms energy: -132.066257 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -371.708000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.708000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.708000 (E_RNA) where: Base-Base interactions energy: -239.737 where: short stacking energy: -113.158 Base-Backbone interact. energy: 0.264 local terms energy: -132.235386 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -27.489 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -313.465316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.465316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.465316 (E_RNA) where: Base-Base interactions energy: -173.891 where: short stacking energy: -92.718 Base-Backbone interact. energy: -1.043 local terms energy: -138.531125 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -25.688 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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -285.336009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.336009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.336009 (E_RNA) where: Base-Base interactions energy: -167.841 where: short stacking energy: -82.320 Base-Backbone interact. energy: -0.865 local terms energy: -116.630567 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -13.014 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -269.679701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.679701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.679701 (E_RNA) where: Base-Base interactions energy: -154.739 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.354 local terms energy: -114.586218 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -553.173198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.173198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.173198 (E_RNA) where: Base-Base interactions energy: -372.183 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.996 local terms energy: -179.994488 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -528.437651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.437651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.437651 (E_RNA) where: Base-Base interactions energy: -336.453 where: short stacking energy: -172.431 Base-Backbone interact. energy: -1.182 local terms energy: -190.802466 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -461.073270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.073270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.073270 (E_RNA) where: Base-Base interactions energy: -292.787 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.280 local terms energy: -168.006085 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -428.428743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.428743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.428743 (E_RNA) where: Base-Base interactions energy: -285.794 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.846 local terms energy: -141.788715 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -446.798580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.798580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.798580 (E_RNA) where: Base-Base interactions energy: -289.005 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.816 local terms energy: -156.978022 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -403.867472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.867472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.867472 (E_RNA) where: Base-Base interactions energy: -272.851 where: short stacking energy: -123.653 Base-Backbone interact. energy: -0.392 local terms energy: -130.624534 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -372.915279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.915279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.915279 (E_RNA) where: Base-Base interactions energy: -252.459 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.225 local terms energy: -120.231511 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -27.004 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -289.409493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.409493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.409493 (E_RNA) where: Base-Base interactions energy: -166.538 where: short stacking energy: -87.065 Base-Backbone interact. energy: -0.233 local terms energy: -122.637778 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -281.073049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.073049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.073049 (E_RNA) where: Base-Base interactions energy: -151.872 where: short stacking energy: -67.107 Base-Backbone interact. energy: -0.306 local terms energy: -128.894684 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -12.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -279.548051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.548051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.548051 (E_RNA) where: Base-Base interactions energy: -169.506 where: short stacking energy: -71.215 Base-Backbone interact. energy: 2.098 local terms energy: -112.140187 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -558.223048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.223048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.223048 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -144.456 Base-Backbone interact. energy: -1.293 local terms energy: -173.598866 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -461.515113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.515113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.515113 (E_RNA) where: Base-Base interactions energy: -303.852 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.097 local terms energy: -157.566025 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -510.061819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.061819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061819 (E_RNA) where: Base-Base interactions energy: -338.812 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.019 local terms energy: -171.230762 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -53.713 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: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -478.269148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.269148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.269148 (E_RNA) where: Base-Base interactions energy: -323.849 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.261 local terms energy: -154.159252 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -36.189 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -413.320241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.320241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.320241 (E_RNA) where: Base-Base interactions energy: -256.171 where: short stacking energy: -102.302 Base-Backbone interact. energy: -0.274 local terms energy: -156.875491 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -392.671552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.671552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.671552 (E_RNA) where: Base-Base interactions energy: -257.666 where: short stacking energy: -109.441 Base-Backbone interact. energy: -0.783 local terms energy: -134.222484 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -405.157949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.157949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.157949 (E_RNA) where: Base-Base interactions energy: -266.863 where: short stacking energy: -117.209 Base-Backbone interact. energy: -1.169 local terms energy: -137.125729 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -314.969158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.969158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.969158 (E_RNA) where: Base-Base interactions energy: -201.680 where: short stacking energy: -99.252 Base-Backbone interact. energy: 0.927 local terms energy: -114.216556 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -22.708 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -278.535625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.535625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.535625 (E_RNA) where: Base-Base interactions energy: -151.552 where: short stacking energy: -71.113 Base-Backbone interact. energy: -0.142 local terms energy: -126.841628 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -10.034 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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -266.235973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.235973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.235973 (E_RNA) where: Base-Base interactions energy: -161.949 where: short stacking energy: -76.220 Base-Backbone interact. energy: -1.288 local terms energy: -102.999847 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -14.804 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: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -534.262667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.262667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262667 (E_RNA) where: Base-Base interactions energy: -360.693 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.834 local terms energy: -172.735328 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -459.153575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.153575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.153575 (E_RNA) where: Base-Base interactions energy: -298.114 where: short stacking energy: -148.570 Base-Backbone interact. energy: 0.409 local terms energy: -161.448432 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -37.748 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -499.085787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.085787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.085787 (E_RNA) where: Base-Base interactions energy: -332.476 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.930 local terms energy: -165.679359 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -437.649972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.649972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.649972 (E_RNA) where: Base-Base interactions energy: -293.273 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.503 local terms energy: -143.874484 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -399.842393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.842393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.842393 (E_RNA) where: Base-Base interactions energy: -264.843 where: short stacking energy: -113.926 Base-Backbone interact. energy: -0.336 local terms energy: -134.663135 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -391.567905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.567905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.567905 (E_RNA) where: Base-Base interactions energy: -272.363 where: short stacking energy: -111.926 Base-Backbone interact. energy: -0.491 local terms energy: -118.713763 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -26.361 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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -396.454566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.454566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.454566 (E_RNA) where: Base-Base interactions energy: -264.064 where: short stacking energy: -110.068 Base-Backbone interact. energy: 0.622 local terms energy: -133.013286 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -369.307971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.307971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.307971 (E_RNA) where: Base-Base interactions energy: -235.007 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.792 local terms energy: -133.508733 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -266.293789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.293789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.293789 (E_RNA) where: Base-Base interactions energy: -172.459 where: short stacking energy: -77.412 Base-Backbone interact. energy: 0.657 local terms energy: -94.491504 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -269.374000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.374000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.374000 (E_RNA) where: Base-Base interactions energy: -163.038 where: short stacking energy: -85.162 Base-Backbone interact. energy: 1.405 local terms energy: -107.740243 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -542.233878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.233878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.233878 (E_RNA) where: Base-Base interactions energy: -374.661 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.657 local terms energy: -166.915960 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -514.313714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.313714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.313714 (E_RNA) where: Base-Base interactions energy: -337.196 where: short stacking energy: -163.772 Base-Backbone interact. energy: 0.061 local terms energy: -177.178865 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -453.860151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.860151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.860151 (E_RNA) where: Base-Base interactions energy: -303.269 where: short stacking energy: -145.097 Base-Backbone interact. energy: 0.319 local terms energy: -150.910487 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -439.385155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.385155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.385155 (E_RNA) where: Base-Base interactions energy: -284.231 where: short stacking energy: -128.058 Base-Backbone interact. energy: -0.230 local terms energy: -154.923851 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -32.827 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: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -412.710313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.710313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.710313 (E_RNA) where: Base-Base interactions energy: -261.485 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.245 local terms energy: -150.980569 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -404.459326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.459326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.459326 (E_RNA) where: Base-Base interactions energy: -283.628 where: short stacking energy: -115.115 Base-Backbone interact. energy: -1.247 local terms energy: -119.584529 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -25.364 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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -370.850419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.850419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.850419 (E_RNA) where: Base-Base interactions energy: -222.679 where: short stacking energy: -105.007 Base-Backbone interact. energy: -1.019 local terms energy: -147.151858 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -358.627945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.627945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.627945 (E_RNA) where: Base-Base interactions energy: -220.824 where: short stacking energy: -92.608 Base-Backbone interact. energy: -0.022 local terms energy: -137.781930 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -23.392 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -261.690287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.690287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.690287 (E_RNA) where: Base-Base interactions energy: -149.606 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.455 local terms energy: -111.628892 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -229.783629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.783629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.783629 (E_RNA) where: Base-Base interactions energy: -128.978 where: short stacking energy: -60.450 Base-Backbone interact. energy: -0.558 local terms energy: -100.247427 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -551.779955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.779955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.779955 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -161.390 Base-Backbone interact. energy: -1.293 local terms energy: -170.563444 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -518.246250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.246250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.246250 (E_RNA) where: Base-Base interactions energy: -333.195 where: short stacking energy: -188.309 Base-Backbone interact. energy: 1.519 local terms energy: -186.570209 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -57.108 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: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -448.966627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.966627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.966627 (E_RNA) where: Base-Base interactions energy: -283.406 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.296 local terms energy: -165.264467 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -40.662 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: 218 Temperature: 1.050000 Total energy: -443.024063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.024063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.024063 (E_RNA) where: Base-Base interactions energy: -268.947 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.237 local terms energy: -173.840373 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -422.292278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.292278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.292278 (E_RNA) where: Base-Base interactions energy: -261.473 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.479 local terms energy: -160.341109 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -27.921 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -391.244208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.244208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.244208 (E_RNA) where: Base-Base interactions energy: -255.383 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.193 local terms energy: -135.668119 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -28.464 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -346.591109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.591109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.591109 (E_RNA) where: Base-Base interactions energy: -217.341 where: short stacking energy: -112.011 Base-Backbone interact. energy: -0.475 local terms energy: -128.774986 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -28.089 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -329.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.801771 (E_RNA) where: Base-Base interactions energy: -205.603 where: short stacking energy: -85.556 Base-Backbone interact. energy: 1.832 local terms energy: -126.030084 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -12.018 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -274.858962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.858962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.858962 (E_RNA) where: Base-Base interactions energy: -169.984 where: short stacking energy: -73.251 Base-Backbone interact. energy: -1.681 local terms energy: -103.194167 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -4.584 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -262.804417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.804417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.804417 (E_RNA) where: Base-Base interactions energy: -165.609 where: short stacking energy: -72.320 Base-Backbone interact. energy: -0.467 local terms energy: -96.728694 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -547.176920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.176920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.176920 (E_RNA) where: Base-Base interactions energy: -365.051 where: short stacking energy: -156.523 Base-Backbone interact. energy: -1.991 local terms energy: -180.134245 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -46.754 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -513.282679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.282679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.282679 (E_RNA) where: Base-Base interactions energy: -328.178 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.188 local terms energy: -184.916345 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -467.118761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.118761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.118761 (E_RNA) where: Base-Base interactions energy: -290.869 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.377 local terms energy: -175.872845 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -424.580374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.580374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.580374 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.760 local terms energy: -155.467413 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -408.815951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.815951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.815951 (E_RNA) where: Base-Base interactions energy: -252.756 where: short stacking energy: -125.407 Base-Backbone interact. energy: 0.767 local terms energy: -156.827501 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -410.126569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.126569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.126569 (E_RNA) where: Base-Base interactions energy: -250.484 where: short stacking energy: -119.008 Base-Backbone interact. energy: -0.060 local terms energy: -159.582069 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -357.284574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.284574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.284574 (E_RNA) where: Base-Base interactions energy: -242.916 where: short stacking energy: -115.273 Base-Backbone interact. energy: 1.866 local terms energy: -116.234208 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.134 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: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -295.229771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.229771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.229771 (E_RNA) where: Base-Base interactions energy: -167.900 where: short stacking energy: -81.485 Base-Backbone interact. energy: -0.584 local terms energy: -126.746177 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -12.969 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -339.341997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.341997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.341997 (E_RNA) where: Base-Base interactions energy: -212.379 where: short stacking energy: -104.500 Base-Backbone interact. energy: 1.336 local terms energy: -128.299590 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -260.409175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.409175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.409175 (E_RNA) where: Base-Base interactions energy: -148.647 where: short stacking energy: -59.460 Base-Backbone interact. energy: -0.606 local terms energy: -111.156880 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -537.922782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.922782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.922782 (E_RNA) where: Base-Base interactions energy: -365.855 where: short stacking energy: -145.255 Base-Backbone interact. energy: -2.752 local terms energy: -169.315974 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -39.616 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -521.178217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.178217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.178217 (E_RNA) where: Base-Base interactions energy: -335.809 where: short stacking energy: -156.557 Base-Backbone interact. energy: -1.559 local terms energy: -183.809672 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -53.032 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -464.432321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.432321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.432321 (E_RNA) where: Base-Base interactions energy: -293.687 where: short stacking energy: -146.818 Base-Backbone interact. energy: 0.384 local terms energy: -171.129417 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -44.871 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: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -407.840748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.840748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.840748 (E_RNA) where: Base-Base interactions energy: -257.529 where: short stacking energy: -122.972 Base-Backbone interact. energy: -0.073 local terms energy: -150.238434 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -419.782742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.782742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.782742 (E_RNA) where: Base-Base interactions energy: -269.862 where: short stacking energy: -126.828 Base-Backbone interact. energy: -0.288 local terms energy: -149.632916 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -399.448826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.448826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.448826 (E_RNA) where: Base-Base interactions energy: -269.176 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.069 local terms energy: -130.204472 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -368.023650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.023650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.023650 (E_RNA) where: Base-Base interactions energy: -228.873 where: short stacking energy: -94.319 Base-Backbone interact. energy: -0.953 local terms energy: -138.197842 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -20.698 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: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -291.073120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.073120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.073120 (E_RNA) where: Base-Base interactions energy: -160.923 where: short stacking energy: -79.406 Base-Backbone interact. energy: -1.129 local terms energy: -129.020823 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -333.224096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.224096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.224096 (E_RNA) where: Base-Base interactions energy: -214.196 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.824 local terms energy: -118.204583 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -16.550 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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -268.401983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.401983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.401983 (E_RNA) where: Base-Base interactions energy: -140.410 where: short stacking energy: -68.888 Base-Backbone interact. energy: -0.157 local terms energy: -127.834939 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -546.059271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.059271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.059271 (E_RNA) where: Base-Base interactions energy: -372.731 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.338 local terms energy: -172.990005 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -475.303238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.303238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.303238 (E_RNA) where: Base-Base interactions energy: -311.685 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.134 local terms energy: -163.484323 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -38.684 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: 221 Temperature: 1.000000 Total energy: -499.712883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.712883 (E_RNA) where: Base-Base interactions energy: -311.249 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.814 local terms energy: -187.650301 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -56.114 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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -422.787758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.787758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.787758 (E_RNA) where: Base-Base interactions energy: -274.004 where: short stacking energy: -125.972 Base-Backbone interact. energy: 2.903 local terms energy: -151.686992 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -425.876712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.876712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.876712 (E_RNA) where: Base-Base interactions energy: -269.812 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.284 local terms energy: -155.780320 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -32.596 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -398.454278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.454278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.454278 (E_RNA) where: Base-Base interactions energy: -261.212 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.228 local terms energy: -137.013897 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -344.648361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.648361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.648361 (E_RNA) where: Base-Base interactions energy: -214.334 where: short stacking energy: -93.787 Base-Backbone interact. energy: 0.864 local terms energy: -131.179274 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -386.940886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.940886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.940886 (E_RNA) where: Base-Base interactions energy: -244.827 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.480 local terms energy: -141.634192 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -276.670783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.670783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.670783 (E_RNA) where: Base-Base interactions energy: -159.663 where: short stacking energy: -69.233 Base-Backbone interact. energy: 0.231 local terms energy: -117.238468 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -282.624755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.624755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.624755 (E_RNA) where: Base-Base interactions energy: -158.292 where: short stacking energy: -82.325 Base-Backbone interact. energy: 0.998 local terms energy: -125.330759 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -541.219191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.219191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.219191 (E_RNA) where: Base-Base interactions energy: -356.664 where: short stacking energy: -158.734 Base-Backbone interact. energy: -1.272 local terms energy: -183.283612 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -456.146737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.146737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.146737 (E_RNA) where: Base-Base interactions energy: -300.577 where: short stacking energy: -134.775 Base-Backbone interact. energy: -1.573 local terms energy: -153.997460 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -533.264604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.264604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.264604 (E_RNA) where: Base-Base interactions energy: -338.796 where: short stacking energy: -176.141 Base-Backbone interact. energy: -0.020 local terms energy: -194.449066 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -436.455027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.455027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.455027 (E_RNA) where: Base-Base interactions energy: -283.910 where: short stacking energy: -130.696 Base-Backbone interact. energy: -0.375 local terms energy: -152.169956 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -411.289992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.289992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.289992 (E_RNA) where: Base-Base interactions energy: -278.907 where: short stacking energy: -116.042 Base-Backbone interact. energy: -0.917 local terms energy: -131.465985 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -407.839935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.839935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.839935 (E_RNA) where: Base-Base interactions energy: -259.460 where: short stacking energy: -124.405 Base-Backbone interact. energy: -1.811 local terms energy: -146.568509 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -29.388 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: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -354.462663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.462663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.462663 (E_RNA) where: Base-Base interactions energy: -225.728 where: short stacking energy: -113.202 Base-Backbone interact. energy: -1.436 local terms energy: -127.297778 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -22.962 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: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -330.029831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.029831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.029831 (E_RNA) where: Base-Base interactions energy: -212.036 where: short stacking energy: -82.125 Base-Backbone interact. energy: -0.653 local terms energy: -117.341125 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -295.002794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.002794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.002794 (E_RNA) where: Base-Base interactions energy: -179.550 where: short stacking energy: -91.000 Base-Backbone interact. energy: -0.025 local terms energy: -115.427441 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -21.708 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: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -266.556575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.556575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.556575 (E_RNA) where: Base-Base interactions energy: -157.891 where: short stacking energy: -77.534 Base-Backbone interact. energy: 0.007 local terms energy: -108.672718 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -12.883 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -545.172517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.172517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.172517 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -153.432 Base-Backbone interact. energy: -1.368 local terms energy: -181.275149 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -515.423237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.423237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.423237 (E_RNA) where: Base-Base interactions energy: -344.234 where: short stacking energy: -174.145 Base-Backbone interact. energy: -2.071 local terms energy: -169.119047 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.038 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -438.765787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.765787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.765787 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -122.650 Base-Backbone interact. energy: -0.743 local terms energy: -163.392041 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -33.229 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: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -452.651916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.651916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.651916 (E_RNA) where: Base-Base interactions energy: -294.964 where: short stacking energy: -130.768 Base-Backbone interact. energy: 0.109 local terms energy: -157.797390 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -409.944416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.944416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.944416 (E_RNA) where: Base-Base interactions energy: -258.021 where: short stacking energy: -111.805 Base-Backbone interact. energy: 1.508 local terms energy: -153.431522 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -412.028775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.028775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.028775 (E_RNA) where: Base-Base interactions energy: -268.091 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.678 local terms energy: -143.259944 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -378.564906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.564906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.564906 (E_RNA) where: Base-Base interactions energy: -241.597 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.262 local terms energy: -136.706102 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -326.990076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.990076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.990076 (E_RNA) where: Base-Base interactions energy: -214.972 where: short stacking energy: -96.136 Base-Backbone interact. energy: -0.698 local terms energy: -111.319655 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -14.349 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -351.534811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.534811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.534811 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -98.596 Base-Backbone interact. energy: 0.327 local terms energy: -118.108056 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -16.437 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -272.610798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.610798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.610798 (E_RNA) where: Base-Base interactions energy: -162.867 where: short stacking energy: -78.164 Base-Backbone interact. energy: -0.432 local terms energy: -109.312157 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -16.169 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -544.224864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.224864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.224864 (E_RNA) where: Base-Base interactions energy: -366.394 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.888 local terms energy: -176.942911 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -485.278368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.278368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.278368 (E_RNA) where: Base-Base interactions energy: -305.656 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.033 local terms energy: -179.589034 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -50.299 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -453.434547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.434547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.434547 (E_RNA) where: Base-Base interactions energy: -294.607 where: short stacking energy: -140.807 Base-Backbone interact. energy: 0.502 local terms energy: -159.329516 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -485.109917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.109917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.109917 (E_RNA) where: Base-Base interactions energy: -317.024 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.084 local terms energy: -168.001446 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -37.491 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -415.357537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.357537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.357537 (E_RNA) where: Base-Base interactions energy: -281.902 where: short stacking energy: -111.408 Base-Backbone interact. energy: -2.047 local terms energy: -131.409158 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -21.618 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -420.543049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.543049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.543049 (E_RNA) where: Base-Base interactions energy: -273.169 where: short stacking energy: -125.083 Base-Backbone interact. energy: -1.414 local terms energy: -145.959961 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -368.549499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.549499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.549499 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -111.635 Base-Backbone interact. energy: -1.503 local terms energy: -130.146003 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -331.290611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.290611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.290611 (E_RNA) where: Base-Base interactions energy: -205.754 where: short stacking energy: -96.008 Base-Backbone interact. energy: -1.444 local terms energy: -124.092556 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -273.731905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.731905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731905 (E_RNA) where: Base-Base interactions energy: -163.125 where: short stacking energy: -81.604 Base-Backbone interact. energy: -0.563 local terms energy: -110.044259 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -23.590 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -337.247502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.247502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.247502 (E_RNA) where: Base-Base interactions energy: -220.228 where: short stacking energy: -103.799 Base-Backbone interact. energy: 0.889 local terms energy: -117.907778 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -550.144585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.144585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144585 (E_RNA) where: Base-Base interactions energy: -374.386 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.576 local terms energy: -175.183013 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -520.190117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.190117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.190117 (E_RNA) where: Base-Base interactions energy: -336.622 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.101 local terms energy: -183.466587 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -53.964 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: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -472.328050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.328050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.328050 (E_RNA) where: Base-Base interactions energy: -309.209 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.446 local terms energy: -162.673353 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -463.461274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.461274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.461274 (E_RNA) where: Base-Base interactions energy: -291.457 where: short stacking energy: -135.205 Base-Backbone interact. energy: -0.627 local terms energy: -171.377586 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -39.641 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -444.731166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.731166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.731166 (E_RNA) where: Base-Base interactions energy: -286.624 where: short stacking energy: -124.150 Base-Backbone interact. energy: -0.280 local terms energy: -157.826669 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -409.107667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.107667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.107667 (E_RNA) where: Base-Base interactions energy: -251.249 where: short stacking energy: -113.235 Base-Backbone interact. energy: -0.486 local terms energy: -157.373212 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -317.064350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.064350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.064350 (E_RNA) where: Base-Base interactions energy: -201.396 where: short stacking energy: -88.221 Base-Backbone interact. energy: -0.241 local terms energy: -115.427480 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -12.192 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: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -298.759980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.759980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.759980 (E_RNA) where: Base-Base interactions energy: -159.173 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.606 local terms energy: -138.980837 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -337.501106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.501106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.501106 (E_RNA) where: Base-Base interactions energy: -207.739 where: short stacking energy: -91.132 Base-Backbone interact. energy: -1.042 local terms energy: -128.720033 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -274.128164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.128164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.128164 (E_RNA) where: Base-Base interactions energy: -177.343 where: short stacking energy: -78.612 Base-Backbone interact. energy: 0.036 local terms energy: -96.821499 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -7.960 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -539.868617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.868617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.868617 (E_RNA) where: Base-Base interactions energy: -364.886 where: short stacking energy: -158.992 Base-Backbone interact. energy: -1.650 local terms energy: -173.332679 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -45.176 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: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -528.892189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.892189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.892189 (E_RNA) where: Base-Base interactions energy: -331.672 where: short stacking energy: -176.894 Base-Backbone interact. energy: -0.006 local terms energy: -197.214766 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -55.118 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -486.938815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.938815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.938815 (E_RNA) where: Base-Base interactions energy: -320.216 where: short stacking energy: -142.787 Base-Backbone interact. energy: -1.015 local terms energy: -165.707599 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -430.044713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.044713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.044713 (E_RNA) where: Base-Base interactions energy: -271.281 where: short stacking energy: -123.982 Base-Backbone interact. energy: -0.016 local terms energy: -158.748034 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -435.933104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.933104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.933104 (E_RNA) where: Base-Base interactions energy: -287.593 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.255 local terms energy: -148.085612 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -26.034 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: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -415.003105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.003105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.003105 (E_RNA) where: Base-Base interactions energy: -255.815 where: short stacking energy: -116.362 Base-Backbone interact. energy: -0.790 local terms energy: -158.398135 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -36.277 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -295.176520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.176520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.176520 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -83.835 Base-Backbone interact. energy: -1.750 local terms energy: -112.904310 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -292.851229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.851229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.851229 (E_RNA) where: Base-Base interactions energy: -163.597 where: short stacking energy: -77.226 Base-Backbone interact. energy: 0.232 local terms energy: -129.485845 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.582 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -327.354577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.354577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.354577 (E_RNA) where: Base-Base interactions energy: -208.855 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.223 local terms energy: -118.276826 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -13.352 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -300.360559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.360559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.360559 (E_RNA) where: Base-Base interactions energy: -179.408 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.673 local terms energy: -120.279053 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -16.123 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: 227 Temperature: 0.900000 Total energy: -539.577355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.577355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.577355 (E_RNA) where: Base-Base interactions energy: -374.581 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.142 local terms energy: -164.854497 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -537.604107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.604107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.604107 (E_RNA) where: Base-Base interactions energy: -340.027 where: short stacking energy: -178.974 Base-Backbone interact. energy: -0.646 local terms energy: -196.931209 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -494.067613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.067613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.067613 (E_RNA) where: Base-Base interactions energy: -314.494 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.048 local terms energy: -179.525620 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -435.344675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.344675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.344675 (E_RNA) where: Base-Base interactions energy: -275.820 where: short stacking energy: -122.365 Base-Backbone interact. energy: -0.670 local terms energy: -158.854979 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -38.187 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -415.686260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.686260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.686260 (E_RNA) where: Base-Base interactions energy: -260.542 where: short stacking energy: -117.177 Base-Backbone interact. energy: -1.283 local terms energy: -153.861702 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -32.846 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -405.964336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.964336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.964336 (E_RNA) where: Base-Base interactions energy: -260.495 where: short stacking energy: -113.848 Base-Backbone interact. energy: 0.253 local terms energy: -145.722502 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -339.487795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.487795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.487795 (E_RNA) where: Base-Base interactions energy: -213.424 where: short stacking energy: -94.256 Base-Backbone interact. energy: -0.294 local terms energy: -125.769685 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -287.095695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.095695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.095695 (E_RNA) where: Base-Base interactions energy: -167.712 where: short stacking energy: -85.675 Base-Backbone interact. energy: -0.448 local terms energy: -118.936013 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -11.056 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: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -295.051367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.051367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.051367 (E_RNA) where: Base-Base interactions energy: -178.882 where: short stacking energy: -96.369 Base-Backbone interact. energy: 0.360 local terms energy: -116.528777 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -7.317 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -303.626144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.626144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.626144 (E_RNA) where: Base-Base interactions energy: -179.520 where: short stacking energy: -80.994 Base-Backbone interact. energy: -0.132 local terms energy: -123.973428 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -10.729 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: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -541.635844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.635844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635844 (E_RNA) where: Base-Base interactions energy: -355.278 where: short stacking energy: -185.145 Base-Backbone interact. energy: -0.005 local terms energy: -186.353134 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -60.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -530.274797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.274797 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.174 local terms energy: -171.640776 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -486.051680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.051680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.051680 (E_RNA) where: Base-Base interactions energy: -328.150 where: short stacking energy: -146.958 Base-Backbone interact. energy: 0.005 local terms energy: -157.907294 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -426.598064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.598064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.598064 (E_RNA) where: Base-Base interactions energy: -274.682 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.724 local terms energy: -151.192064 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -429.766918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.766918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.766918 (E_RNA) where: Base-Base interactions energy: -279.087 where: short stacking energy: -127.893 Base-Backbone interact. energy: -1.606 local terms energy: -149.073770 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -406.595880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.595880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.595880 (E_RNA) where: Base-Base interactions energy: -258.873 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.591 local terms energy: -147.131941 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -303.352226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.352226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.352226 (E_RNA) where: Base-Base interactions energy: -176.405 where: short stacking energy: -100.568 Base-Backbone interact. energy: 0.682 local terms energy: -127.629597 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -24.341 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: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -350.628647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.628647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.628647 (E_RNA) where: Base-Base interactions energy: -217.284 where: short stacking energy: -100.247 Base-Backbone interact. energy: -0.510 local terms energy: -132.834270 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -25.616 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -271.931744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.931744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.931744 (E_RNA) where: Base-Base interactions energy: -161.722 where: short stacking energy: -78.797 Base-Backbone interact. energy: 1.868 local terms energy: -112.077977 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -8.584 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: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -282.807872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.807872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.807872 (E_RNA) where: Base-Base interactions energy: -166.759 where: short stacking energy: -75.766 Base-Backbone interact. energy: -0.420 local terms energy: -115.629138 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -14.014 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -532.913872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.913872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913872 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.303 local terms energy: -193.925224 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -58.836 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: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -538.254621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.254621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.254621 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -152.071 Base-Backbone interact. energy: -1.936 local terms energy: -157.835958 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -493.917957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.917957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.917957 (E_RNA) where: Base-Base interactions energy: -328.804 where: short stacking energy: -156.067 Base-Backbone interact. energy: 0.836 local terms energy: -165.949984 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -42.352 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -430.572225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.572225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.572225 (E_RNA) where: Base-Base interactions energy: -283.118 where: short stacking energy: -126.951 Base-Backbone interact. energy: 0.016 local terms energy: -147.469918 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -428.127985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.127985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.127985 (E_RNA) where: Base-Base interactions energy: -280.106 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.150 local terms energy: -147.872041 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -44.866 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -402.909476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.909476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.909476 (E_RNA) where: Base-Base interactions energy: -258.736 where: short stacking energy: -109.658 Base-Backbone interact. energy: -0.962 local terms energy: -143.211429 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -298.048485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.048485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.048485 (E_RNA) where: Base-Base interactions energy: -171.448 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.552 local terms energy: -126.048829 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -332.928141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.928141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.928141 (E_RNA) where: Base-Base interactions energy: -203.210 where: short stacking energy: -94.281 Base-Backbone interact. energy: 0.355 local terms energy: -130.073150 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -271.764975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.764975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.764975 (E_RNA) where: Base-Base interactions energy: -164.891 where: short stacking energy: -87.140 Base-Backbone interact. energy: -1.448 local terms energy: -105.425681 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -268.537400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.537400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.537400 (E_RNA) where: Base-Base interactions energy: -159.609 where: short stacking energy: -82.213 Base-Backbone interact. energy: 0.005 local terms energy: -108.933162 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -547.579580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.579580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579580 (E_RNA) where: Base-Base interactions energy: -364.512 where: short stacking energy: -184.799 Base-Backbone interact. energy: -0.622 local terms energy: -182.446399 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -529.146141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.146141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146141 (E_RNA) where: Base-Base interactions energy: -359.885 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.385 local terms energy: -168.876599 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -42.323 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: 230 Temperature: 1.000000 Total energy: -475.423863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.423863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.423863 (E_RNA) where: Base-Base interactions energy: -319.744 where: short stacking energy: -142.287 Base-Backbone interact. energy: 0.840 local terms energy: -156.520454 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -37.412 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -410.353568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.353568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.353568 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.627 local terms energy: -148.275355 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -34.029 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -426.736764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.736764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.736764 (E_RNA) where: Base-Base interactions energy: -282.650 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.736 local terms energy: -143.351387 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -397.722782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.722782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.722782 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -111.164 Base-Backbone interact. energy: 0.141 local terms energy: -141.266084 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -356.873150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.873150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.873150 (E_RNA) where: Base-Base interactions energy: -220.548 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.405 local terms energy: -135.920286 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -298.266162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.266162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.266162 (E_RNA) where: Base-Base interactions energy: -170.351 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.866 local terms energy: -127.049336 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -321.130127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.130127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.130127 (E_RNA) where: Base-Base interactions energy: -196.666 where: short stacking energy: -97.686 Base-Backbone interact. energy: 0.457 local terms energy: -124.920926 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -261.791344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.791344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.791344 (E_RNA) where: Base-Base interactions energy: -153.039 where: short stacking energy: -75.614 Base-Backbone interact. energy: -0.660 local terms energy: -108.092153 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -14.778 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -543.941321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.941321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.941321 (E_RNA) where: Base-Base interactions energy: -358.321 where: short stacking energy: -186.602 Base-Backbone interact. energy: -0.097 local terms energy: -185.523086 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -530.740829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.740829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.740829 (E_RNA) where: Base-Base interactions energy: -356.895 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.740 local terms energy: -173.105464 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -498.342664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.342664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.342664 (E_RNA) where: Base-Base interactions energy: -345.711 where: short stacking energy: -138.746 Base-Backbone interact. energy: 0.225 local terms energy: -152.857192 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -438.734031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.734031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.734031 (E_RNA) where: Base-Base interactions energy: -282.604 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.915 local terms energy: -155.215554 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -395.596207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.596207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.596207 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.401 local terms energy: -133.846673 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -28.273 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -380.599741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.599741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.599741 (E_RNA) where: Base-Base interactions energy: -248.034 where: short stacking energy: -112.551 Base-Backbone interact. energy: 0.878 local terms energy: -133.444074 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -413.765673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.765673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765673 (E_RNA) where: Base-Base interactions energy: -264.064 where: short stacking energy: -130.885 Base-Backbone interact. energy: -0.542 local terms energy: -149.159264 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -32.448 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -286.986178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.986178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.986178 (E_RNA) where: Base-Base interactions energy: -171.192 where: short stacking energy: -84.493 Base-Backbone interact. energy: 0.469 local terms energy: -116.263343 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -17.368 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: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -332.313869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.313869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.313869 (E_RNA) where: Base-Base interactions energy: -206.526 where: short stacking energy: -90.907 Base-Backbone interact. energy: 0.955 local terms energy: -126.743810 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -264.894908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.894908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.894908 (E_RNA) where: Base-Base interactions energy: -159.042 where: short stacking energy: -62.493 Base-Backbone interact. energy: 0.152 local terms energy: -106.004862 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -535.305168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.305168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.305168 (E_RNA) where: Base-Base interactions energy: -357.704 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.887 local terms energy: -176.714712 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -522.423952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.423952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.423952 (E_RNA) where: Base-Base interactions energy: -342.927 where: short stacking energy: -169.861 Base-Backbone interact. energy: 0.674 local terms energy: -180.170993 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -52.810 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: 232 Temperature: 1.000000 Total energy: -497.749696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.749696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.749696 (E_RNA) where: Base-Base interactions energy: -336.408 where: short stacking energy: -151.720 Base-Backbone interact. energy: 0.080 local terms energy: -161.421369 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -428.143075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.143075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.143075 (E_RNA) where: Base-Base interactions energy: -270.171 where: short stacking energy: -132.654 Base-Backbone interact. energy: -1.031 local terms energy: -156.941060 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -411.227097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.227097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.227097 (E_RNA) where: Base-Base interactions energy: -259.486 where: short stacking energy: -124.967 Base-Backbone interact. energy: 0.359 local terms energy: -152.100404 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -351.263589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.263589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.263589 (E_RNA) where: Base-Base interactions energy: -217.835 where: short stacking energy: -104.624 Base-Backbone interact. energy: -0.676 local terms energy: -132.752097 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -24.173 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -401.749174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.749174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.749174 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -107.853 Base-Backbone interact. energy: -0.143 local terms energy: -148.225198 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -291.058637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.058637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.058637 (E_RNA) where: Base-Base interactions energy: -167.948 where: short stacking energy: -80.979 Base-Backbone interact. energy: -0.845 local terms energy: -122.265135 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.576 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -300.583875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.583875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.583875 (E_RNA) where: Base-Base interactions energy: -183.402 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.663 local terms energy: -116.518862 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -280.025984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.025984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.025984 (E_RNA) where: Base-Base interactions energy: -169.854 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.760 local terms energy: -109.412066 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -532.371763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.371763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.371763 (E_RNA) where: Base-Base interactions energy: -353.561 where: short stacking energy: -170.402 Base-Backbone interact. energy: 0.047 local terms energy: -178.857614 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.248 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: 233 Temperature: 0.950000 Total energy: -512.484259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.484259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.484259 (E_RNA) where: Base-Base interactions energy: -334.337 where: short stacking energy: -166.990 Base-Backbone interact. energy: 0.605 local terms energy: -178.751858 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -55.989 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -494.873427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.873427 (E_RNA) where: Base-Base interactions energy: -318.630 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.547 local terms energy: -175.696177 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -441.203099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.203099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.203099 (E_RNA) where: Base-Base interactions energy: -292.012 where: short stacking energy: -130.092 Base-Backbone interact. energy: -0.363 local terms energy: -148.827534 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -35.962 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -384.469218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.469218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.469218 (E_RNA) where: Base-Base interactions energy: -240.413 where: short stacking energy: -114.461 Base-Backbone interact. energy: -0.368 local terms energy: -143.688138 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -36.094 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -385.772655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.772655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.772655 (E_RNA) where: Base-Base interactions energy: -251.305 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.960 local terms energy: -133.507954 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -15.520 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -338.857647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.857647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.857647 (E_RNA) where: Base-Base interactions energy: -209.522 where: short stacking energy: -98.943 Base-Backbone interact. energy: -1.476 local terms energy: -127.859429 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -14.852 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -317.123260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.123260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.123260 (E_RNA) where: Base-Base interactions energy: -189.247 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.570 local terms energy: -127.306593 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -16.114 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -289.072502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.072502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.072502 (E_RNA) where: Base-Base interactions energy: -171.837 where: short stacking energy: -84.929 Base-Backbone interact. energy: -0.195 local terms energy: -117.040594 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -295.051299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.051299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.051299 (E_RNA) where: Base-Base interactions energy: -180.559 where: short stacking energy: -84.698 Base-Backbone interact. energy: 0.126 local terms energy: -114.617508 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -16.193 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -536.571276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.571276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571276 (E_RNA) where: Base-Base interactions energy: -358.132 where: short stacking energy: -166.687 Base-Backbone interact. energy: 0.081 local terms energy: -178.520362 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -517.534985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.534985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.534985 (E_RNA) where: Base-Base interactions energy: -337.725 where: short stacking energy: -178.022 Base-Backbone interact. energy: -0.006 local terms energy: -179.804759 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -506.064808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.064808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064808 (E_RNA) where: Base-Base interactions energy: -339.362 where: short stacking energy: -146.756 Base-Backbone interact. energy: 2.641 local terms energy: -169.343618 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -439.357139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.357139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.357139 (E_RNA) where: Base-Base interactions energy: -283.274 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.401 local terms energy: -155.681782 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -34.728 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -436.652050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.652050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.652050 (E_RNA) where: Base-Base interactions energy: -285.781 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.255 local terms energy: -150.616252 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -407.906662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.906662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.906662 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.734 local terms energy: -142.524004 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -308.969337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.969337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.969337 (E_RNA) where: Base-Base interactions energy: -178.270 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.606 local terms energy: -130.093376 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -318.848043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.848043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.848043 (E_RNA) where: Base-Base interactions energy: -188.407 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.502 local terms energy: -129.939466 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -286.447056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.447056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.447056 (E_RNA) where: Base-Base interactions energy: -175.356 where: short stacking energy: -80.504 Base-Backbone interact. energy: -1.017 local terms energy: -110.073680 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -291.395748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.395748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.395748 (E_RNA) where: Base-Base interactions energy: -176.798 where: short stacking energy: -78.025 Base-Backbone interact. energy: 3.577 local terms energy: -118.174930 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -525.641347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.641347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.641347 (E_RNA) where: Base-Base interactions energy: -348.517 where: short stacking energy: -160.895 Base-Backbone interact. energy: -1.944 local terms energy: -175.180693 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -492.461794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.461794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.461794 (E_RNA) where: Base-Base interactions energy: -318.240 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.114 local terms energy: -174.108017 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -510.134880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.134880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134880 (E_RNA) where: Base-Base interactions energy: -343.131 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.935 local terms energy: -166.068794 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -429.668706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.668706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.668706 (E_RNA) where: Base-Base interactions energy: -264.699 where: short stacking energy: -123.222 Base-Backbone interact. energy: -0.348 local terms energy: -164.621364 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -415.175226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.175226 (E_RNA) where: Base-Base interactions energy: -264.045 where: short stacking energy: -116.873 Base-Backbone interact. energy: 0.200 local terms energy: -151.330324 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -411.769849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.769849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.769849 (E_RNA) where: Base-Base interactions energy: -274.758 where: short stacking energy: -122.639 Base-Backbone interact. energy: 5.139 local terms energy: -142.151247 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -343.075287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.075287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.075287 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -108.597 Base-Backbone interact. energy: -0.456 local terms energy: -130.432105 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -323.175141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.175141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.175141 (E_RNA) where: Base-Base interactions energy: -214.842 where: short stacking energy: -95.618 Base-Backbone interact. energy: 4.251 local terms energy: -112.583872 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -21.739 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: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -289.697936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.697936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.697936 (E_RNA) where: Base-Base interactions energy: -169.387 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.369 local terms energy: -119.941908 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -259.487712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.487712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.487712 (E_RNA) where: Base-Base interactions energy: -152.296 where: short stacking energy: -69.420 Base-Backbone interact. energy: 0.368 local terms energy: -107.558970 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -528.143326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.143326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143326 (E_RNA) where: Base-Base interactions energy: -350.885 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.693 local terms energy: -176.565776 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -41.847 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: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -508.192323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.192323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.192323 (E_RNA) where: Base-Base interactions energy: -328.124 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.317 local terms energy: -179.751075 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.591 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -491.961599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.961599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.961599 (E_RNA) where: Base-Base interactions energy: -329.178 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.729 local terms energy: -162.054004 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -435.791748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.791748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.791748 (E_RNA) where: Base-Base interactions energy: -278.742 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.271 local terms energy: -156.779516 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -437.472047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.472047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.472047 (E_RNA) where: Base-Base interactions energy: -280.266 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.541 local terms energy: -156.664664 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -40.433 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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -416.986702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.986702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.986702 (E_RNA) where: Base-Base interactions energy: -257.145 where: short stacking energy: -117.611 Base-Backbone interact. energy: 0.245 local terms energy: -160.087630 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -331.820937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.820937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.820937 (E_RNA) where: Base-Base interactions energy: -211.495 where: short stacking energy: -94.001 Base-Backbone interact. energy: -0.157 local terms energy: -120.168858 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -20.279 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -292.466225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.466225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.466225 (E_RNA) where: Base-Base interactions energy: -170.180 where: short stacking energy: -83.729 Base-Backbone interact. energy: -0.043 local terms energy: -122.242794 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -288.820059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.820059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.820059 (E_RNA) where: Base-Base interactions energy: -163.796 where: short stacking energy: -87.906 Base-Backbone interact. energy: -0.353 local terms energy: -124.670979 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -276.024666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.024666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.024666 (E_RNA) where: Base-Base interactions energy: -163.215 where: short stacking energy: -86.733 Base-Backbone interact. energy: 1.388 local terms energy: -114.197214 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.947 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: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -529.356724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.356724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356724 (E_RNA) where: Base-Base interactions energy: -346.974 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.973 local terms energy: -181.409572 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -512.682558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.682558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.682558 (E_RNA) where: Base-Base interactions energy: -339.627 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.659 local terms energy: -172.397045 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -506.810691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.810691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.810691 (E_RNA) where: Base-Base interactions energy: -349.171 where: short stacking energy: -160.492 Base-Backbone interact. energy: -1.317 local terms energy: -156.322873 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -43.788 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -442.399776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.399776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.399776 (E_RNA) where: Base-Base interactions energy: -276.739 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.313 local terms energy: -165.347448 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -36.679 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: 237 Temperature: 1.100000 Total energy: -411.705703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.705703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.705703 (E_RNA) where: Base-Base interactions energy: -270.348 where: short stacking energy: -122.390 Base-Backbone interact. energy: -0.455 local terms energy: -140.903298 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -439.435471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.435471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.435471 (E_RNA) where: Base-Base interactions energy: -282.226 where: short stacking energy: -126.618 Base-Backbone interact. energy: 2.008 local terms energy: -159.217561 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -330.579488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.579488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.579488 (E_RNA) where: Base-Base interactions energy: -197.603 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.385 local terms energy: -132.591212 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -22.493 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: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -274.100606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.100606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.100606 (E_RNA) where: Base-Base interactions energy: -151.992 where: short stacking energy: -76.246 Base-Backbone interact. energy: 0.983 local terms energy: -123.091108 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -282.967371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.967371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.967371 (E_RNA) where: Base-Base interactions energy: -165.932 where: short stacking energy: -87.656 Base-Backbone interact. energy: -1.157 local terms energy: -115.878571 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -14.035 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -277.696587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.696587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.696587 (E_RNA) where: Base-Base interactions energy: -155.133 where: short stacking energy: -80.088 Base-Backbone interact. energy: 0.704 local terms energy: -123.267928 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -523.366428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.366428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.366428 (E_RNA) where: Base-Base interactions energy: -347.963 where: short stacking energy: -145.700 Base-Backbone interact. energy: -1.880 local terms energy: -173.523463 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -43.009 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -531.955471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.955471 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -158.260 Base-Backbone interact. energy: -1.122 local terms energy: -170.184683 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -511.323582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.323582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.323582 (E_RNA) where: Base-Base interactions energy: -326.101 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.612 local terms energy: -184.611076 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -55.571 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: 238 Temperature: 1.050000 Total energy: -454.451568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.451568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.451568 (E_RNA) where: Base-Base interactions energy: -293.768 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.109 local terms energy: -160.574622 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -458.754423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.754423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.754423 (E_RNA) where: Base-Base interactions energy: -293.264 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.677 local terms energy: -164.813801 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -416.216651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.216651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.216651 (E_RNA) where: Base-Base interactions energy: -263.074 where: short stacking energy: -121.375 Base-Backbone interact. energy: 1.555 local terms energy: -154.697844 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -33.286 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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -356.007735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.007735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.007735 (E_RNA) where: Base-Base interactions energy: -221.400 where: short stacking energy: -104.323 Base-Backbone interact. energy: -0.106 local terms energy: -134.502270 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -303.881158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.881158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.881158 (E_RNA) where: Base-Base interactions energy: -198.446 where: short stacking energy: -78.050 Base-Backbone interact. energy: 1.323 local terms energy: -106.758121 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -272.151376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.151376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.151376 (E_RNA) where: Base-Base interactions energy: -154.592 where: short stacking energy: -73.840 Base-Backbone interact. energy: -0.198 local terms energy: -117.361853 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -15.074 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: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -274.238786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.238786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.238786 (E_RNA) where: Base-Base interactions energy: -160.262 where: short stacking energy: -70.570 Base-Backbone interact. energy: -0.138 local terms energy: -113.837940 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -24.402 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: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -528.826079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.826079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.826079 (E_RNA) where: Base-Base interactions energy: -358.567 where: short stacking energy: -154.762 Base-Backbone interact. energy: 0.310 local terms energy: -170.568982 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -522.179758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.179758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179758 (E_RNA) where: Base-Base interactions energy: -338.829 where: short stacking energy: -165.020 Base-Backbone interact. energy: 0.345 local terms energy: -183.696062 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -515.189474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.189474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.189474 (E_RNA) where: Base-Base interactions energy: -348.135 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.523 local terms energy: -166.532133 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.424 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -455.455853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.455853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.455853 (E_RNA) where: Base-Base interactions energy: -302.589 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.202 local terms energy: -152.664830 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -446.982086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.982086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.982086 (E_RNA) where: Base-Base interactions energy: -290.317 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.737 local terms energy: -155.928810 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -368.403442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.403442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.403442 (E_RNA) where: Base-Base interactions energy: -226.052 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.509 local terms energy: -141.842301 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -379.983338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.983338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.983338 (E_RNA) where: Base-Base interactions energy: -246.886 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.131 local terms energy: -132.966918 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -301.941638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.941638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.941638 (E_RNA) where: Base-Base interactions energy: -179.119 where: short stacking energy: -86.330 Base-Backbone interact. energy: 0.236 local terms energy: -123.058417 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -280.408963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.408963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.408963 (E_RNA) where: Base-Base interactions energy: -162.015 where: short stacking energy: -78.028 Base-Backbone interact. energy: 0.394 local terms energy: -118.787634 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -267.416719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.416719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.416719 (E_RNA) where: Base-Base interactions energy: -163.172 where: short stacking energy: -81.033 Base-Backbone interact. energy: -1.589 local terms energy: -102.656119 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -528.716791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.716791 (E_RNA) where: Base-Base interactions energy: -340.360 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.575 local terms energy: -187.782681 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -499.066564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.066564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.066564 (E_RNA) where: Base-Base interactions energy: -336.940 where: short stacking energy: -144.899 Base-Backbone interact. energy: -2.465 local terms energy: -159.661149 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -41.710 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -503.612782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.612782 (E_RNA) where: Base-Base interactions energy: -345.092 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.710 local terms energy: -157.810885 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -444.696405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.696405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696405 (E_RNA) where: Base-Base interactions energy: -286.608 where: short stacking energy: -120.429 Base-Backbone interact. energy: -0.152 local terms energy: -157.936380 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -433.363207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.363207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.363207 (E_RNA) where: Base-Base interactions energy: -276.655 where: short stacking energy: -134.571 Base-Backbone interact. energy: 1.885 local terms energy: -158.592812 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -387.603005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.603005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.603005 (E_RNA) where: Base-Base interactions energy: -250.604 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.411 local terms energy: -136.587889 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -391.958412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.958412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.958412 (E_RNA) where: Base-Base interactions energy: -249.284 where: short stacking energy: -106.333 Base-Backbone interact. energy: -0.888 local terms energy: -141.786284 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -331.776275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.776275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.776275 (E_RNA) where: Base-Base interactions energy: -202.748 where: short stacking energy: -93.750 Base-Backbone interact. energy: -1.174 local terms energy: -127.854733 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -279.983914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.983914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.983914 (E_RNA) where: Base-Base interactions energy: -161.979 where: short stacking energy: -76.056 Base-Backbone interact. energy: 0.235 local terms energy: -118.239797 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -271.709795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.709795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.709795 (E_RNA) where: Base-Base interactions energy: -169.796 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.352 local terms energy: -101.561383 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -10.956 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: 241 Temperature: 0.900000 Total energy: -541.440628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.440628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.440628 (E_RNA) where: Base-Base interactions energy: -348.869 where: short stacking energy: -178.287 Base-Backbone interact. energy: -0.088 local terms energy: -192.483349 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -61.230 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: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -504.427016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.427016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.427016 (E_RNA) where: Base-Base interactions energy: -345.584 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.734 local terms energy: -158.108587 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -518.462402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.462402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.462402 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -153.046 Base-Backbone interact. energy: -1.113 local terms energy: -169.115132 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -440.592722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.592722 (E_RNA) where: Base-Base interactions energy: -279.942 where: short stacking energy: -127.392 Base-Backbone interact. energy: -0.606 local terms energy: -160.044491 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -437.344248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.344248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.344248 (E_RNA) where: Base-Base interactions energy: -273.940 where: short stacking energy: -123.318 Base-Backbone interact. energy: -0.826 local terms energy: -162.577621 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -394.906731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.906731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.906731 (E_RNA) where: Base-Base interactions energy: -251.457 where: short stacking energy: -121.299 Base-Backbone interact. energy: 2.258 local terms energy: -145.708141 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -362.789435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.789435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.789435 (E_RNA) where: Base-Base interactions energy: -226.214 where: short stacking energy: -107.536 Base-Backbone interact. energy: -0.563 local terms energy: -136.012996 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -27.051 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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -351.317803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.317803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.317803 (E_RNA) where: Base-Base interactions energy: -222.310 where: short stacking energy: -87.953 Base-Backbone interact. energy: -0.115 local terms energy: -128.893404 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -17.626 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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -285.455682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.455682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.455682 (E_RNA) where: Base-Base interactions energy: -169.083 where: short stacking energy: -86.299 Base-Backbone interact. energy: 2.814 local terms energy: -119.186429 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -278.441753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.441753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.441753 (E_RNA) where: Base-Base interactions energy: -161.868 where: short stacking energy: -76.993 Base-Backbone interact. energy: 0.368 local terms energy: -116.941686 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -535.349196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.349196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.349196 (E_RNA) where: Base-Base interactions energy: -345.409 where: short stacking energy: -175.096 Base-Backbone interact. energy: 0.175 local terms energy: -190.115881 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -512.081207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.081207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.081207 (E_RNA) where: Base-Base interactions energy: -351.391 where: short stacking energy: -154.239 Base-Backbone interact. energy: -1.116 local terms energy: -159.574359 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -499.350178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.350178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.350178 (E_RNA) where: Base-Base interactions energy: -338.085 where: short stacking energy: -152.324 Base-Backbone interact. energy: 1.759 local terms energy: -163.023549 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -428.836726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.836726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.836726 (E_RNA) where: Base-Base interactions energy: -271.288 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.826 local terms energy: -156.722426 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -410.420746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.420746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.420746 (E_RNA) where: Base-Base interactions energy: -256.535 where: short stacking energy: -114.405 Base-Backbone interact. energy: -0.758 local terms energy: -153.126918 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -421.694272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.694272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.694272 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -131.083 Base-Backbone interact. energy: -1.047 local terms energy: -160.091384 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -45.902 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: 242 Temperature: 1.200000 Total energy: -365.468256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.468256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.468256 (E_RNA) where: Base-Base interactions energy: -228.429 where: short stacking energy: -97.738 Base-Backbone interact. energy: -0.910 local terms energy: -136.128639 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.681 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -352.421680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.421680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.421680 (E_RNA) where: Base-Base interactions energy: -222.799 where: short stacking energy: -106.827 Base-Backbone interact. energy: -1.324 local terms energy: -128.299309 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -286.222284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.222284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.222284 (E_RNA) where: Base-Base interactions energy: -165.340 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.191 local terms energy: -120.691044 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -267.347565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.347565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.347565 (E_RNA) where: Base-Base interactions energy: -149.187 where: short stacking energy: -70.621 Base-Backbone interact. energy: -0.465 local terms energy: -117.694989 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -15.443 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: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -532.951617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.951617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.951617 (E_RNA) where: Base-Base interactions energy: -347.357 where: short stacking energy: -181.832 Base-Backbone interact. energy: -0.559 local terms energy: -185.035514 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -514.901858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.901858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.901858 (E_RNA) where: Base-Base interactions energy: -342.529 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.398 local terms energy: -171.974113 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -501.586560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.586560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.586560 (E_RNA) where: Base-Base interactions energy: -339.934 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.907 local terms energy: -160.744855 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -425.041587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.041587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.041587 (E_RNA) where: Base-Base interactions energy: -269.196 where: short stacking energy: -123.697 Base-Backbone interact. energy: -1.136 local terms energy: -154.709278 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -410.664036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.664036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.664036 (E_RNA) where: Base-Base interactions energy: -259.142 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.814 local terms energy: -150.707743 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -424.506493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.506493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.506493 (E_RNA) where: Base-Base interactions energy: -274.434 where: short stacking energy: -124.687 Base-Backbone interact. energy: -0.525 local terms energy: -149.547576 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -353.386207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.386207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.386207 (E_RNA) where: Base-Base interactions energy: -223.904 where: short stacking energy: -98.258 Base-Backbone interact. energy: -0.546 local terms energy: -128.936605 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -395.492763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.492763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.492763 (E_RNA) where: Base-Base interactions energy: -253.333 where: short stacking energy: -107.502 Base-Backbone interact. energy: -0.362 local terms energy: -141.797704 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -275.744604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.744604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.744604 (E_RNA) where: Base-Base interactions energy: -178.711 where: short stacking energy: -76.123 Base-Backbone interact. energy: -0.659 local terms energy: -96.374418 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -273.517855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.517855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.517855 (E_RNA) where: Base-Base interactions energy: -155.502 where: short stacking energy: -71.659 Base-Backbone interact. energy: -0.475 local terms energy: -117.541297 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -537.144224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.144224 (E_RNA) where: Base-Base interactions energy: -346.237 where: short stacking energy: -178.741 Base-Backbone interact. energy: -0.161 local terms energy: -190.746428 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -519.728447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.728447 (E_RNA) where: Base-Base interactions energy: -341.574 where: short stacking energy: -149.153 Base-Backbone interact. energy: -1.228 local terms energy: -176.926260 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -46.219 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -510.400196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.400196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.400196 (E_RNA) where: Base-Base interactions energy: -334.631 where: short stacking energy: -143.468 Base-Backbone interact. energy: -0.464 local terms energy: -175.304746 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -428.403576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.403576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.403576 (E_RNA) where: Base-Base interactions energy: -270.612 where: short stacking energy: -126.164 Base-Backbone interact. energy: -1.182 local terms energy: -156.609522 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -407.119753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.119753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.119753 (E_RNA) where: Base-Base interactions energy: -271.286 where: short stacking energy: -129.870 Base-Backbone interact. energy: -0.223 local terms energy: -135.610501 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -30.545 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -404.965182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.965182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.965182 (E_RNA) where: Base-Base interactions energy: -256.221 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.857 local terms energy: -147.886625 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -31.672 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: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -356.409545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.409545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.409545 (E_RNA) where: Base-Base interactions energy: -216.000 where: short stacking energy: -104.319 Base-Backbone interact. energy: 1.176 local terms energy: -141.586058 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -393.067455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.067455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.067455 (E_RNA) where: Base-Base interactions energy: -252.989 where: short stacking energy: -104.941 Base-Backbone interact. energy: 0.191 local terms energy: -140.269976 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -295.760915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.760915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.760915 (E_RNA) where: Base-Base interactions energy: -193.578 where: short stacking energy: -84.756 Base-Backbone interact. energy: -0.406 local terms energy: -101.776175 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -330.150544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.150544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.150544 (E_RNA) where: Base-Base interactions energy: -204.167 where: short stacking energy: -96.985 Base-Backbone interact. energy: -0.513 local terms energy: -125.470428 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -532.524454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.524454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.524454 (E_RNA) where: Base-Base interactions energy: -338.162 where: short stacking energy: -177.744 Base-Backbone interact. energy: -0.121 local terms energy: -194.240829 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -58.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -531.253937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.253937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.253937 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.914 local terms energy: -173.300507 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.140 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -471.789115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.789115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.789115 (E_RNA) where: Base-Base interactions energy: -316.140 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.516 local terms energy: -155.132740 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -422.892366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.892366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.892366 (E_RNA) where: Base-Base interactions energy: -258.337 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.123 local terms energy: -164.432201 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -441.502834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.502834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.502834 (E_RNA) where: Base-Base interactions energy: -290.944 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.319 local terms energy: -150.240626 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -412.508599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.508599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.508599 (E_RNA) where: Base-Base interactions energy: -263.561 where: short stacking energy: -124.778 Base-Backbone interact. energy: 0.950 local terms energy: -149.897176 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -342.643985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.643985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.643985 (E_RNA) where: Base-Base interactions energy: -199.165 where: short stacking energy: -95.243 Base-Backbone interact. energy: -0.454 local terms energy: -143.024899 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -18.784 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -329.542880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.542880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.542880 (E_RNA) where: Base-Base interactions energy: -195.080 where: short stacking energy: -82.387 Base-Backbone interact. energy: -0.189 local terms energy: -134.274097 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -20.351 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -297.889409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.889409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.889409 (E_RNA) where: Base-Base interactions energy: -177.811 where: short stacking energy: -74.144 Base-Backbone interact. energy: -0.560 local terms energy: -119.518428 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -16.744 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -274.573779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.573779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.573779 (E_RNA) where: Base-Base interactions energy: -154.830 where: short stacking energy: -63.867 Base-Backbone interact. energy: -1.140 local terms energy: -118.603990 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -11.738 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -545.226187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.226187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.226187 (E_RNA) where: Base-Base interactions energy: -350.005 where: short stacking energy: -181.347 Base-Backbone interact. energy: -0.482 local terms energy: -194.739342 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -527.378395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.378395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.378395 (E_RNA) where: Base-Base interactions energy: -354.434 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.684 local terms energy: -172.260409 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -489.862039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.862039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.862039 (E_RNA) where: Base-Base interactions energy: -324.072 where: short stacking energy: -149.779 Base-Backbone interact. energy: 1.683 local terms energy: -167.473106 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -432.161296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.161296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.161296 (E_RNA) where: Base-Base interactions energy: -285.275 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.280 local terms energy: -146.606182 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -37.852 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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -420.562393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.562393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.562393 (E_RNA) where: Base-Base interactions energy: -267.526 where: short stacking energy: -122.055 Base-Backbone interact. energy: 0.396 local terms energy: -153.432164 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -29.728 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: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -412.833036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.833036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.833036 (E_RNA) where: Base-Base interactions energy: -271.261 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.476 local terms energy: -141.095668 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -28.161 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -360.162880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.162880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.162880 (E_RNA) where: Base-Base interactions energy: -238.749 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.539 local terms energy: -120.875015 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -2.805 tors. eta vs tors. theta energy: -23.201 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -326.332289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.332289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.332289 (E_RNA) where: Base-Base interactions energy: -207.331 where: short stacking energy: -85.887 Base-Backbone interact. energy: -1.353 local terms energy: -117.648777 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -19.743 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: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -290.916670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.916670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.916670 (E_RNA) where: Base-Base interactions energy: -186.335 where: short stacking energy: -87.908 Base-Backbone interact. energy: 3.370 local terms energy: -107.951596 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -14.216 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: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -277.960679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.960679 (E_RNA) where: Base-Base interactions energy: -178.232 where: short stacking energy: -94.607 Base-Backbone interact. energy: -0.668 local terms energy: -99.060417 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -545.156015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.156015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.156015 (E_RNA) where: Base-Base interactions energy: -358.425 where: short stacking energy: -188.674 Base-Backbone interact. energy: -0.030 local terms energy: -186.700711 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -55.232 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -526.515827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.515827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515827 (E_RNA) where: Base-Base interactions energy: -357.141 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.162 local terms energy: -169.212557 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -45.235 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -510.207735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.207735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.207735 (E_RNA) where: Base-Base interactions energy: -345.628 where: short stacking energy: -157.258 Base-Backbone interact. energy: -2.319 local terms energy: -162.260480 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -434.787753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.787753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.787753 (E_RNA) where: Base-Base interactions energy: -268.589 where: short stacking energy: -130.168 Base-Backbone interact. energy: -0.114 local terms energy: -166.084327 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -414.288358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.288358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.288358 (E_RNA) where: Base-Base interactions energy: -267.732 where: short stacking energy: -120.465 Base-Backbone interact. energy: 0.337 local terms energy: -146.892788 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -34.437 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -418.364044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.364044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.364044 (E_RNA) where: Base-Base interactions energy: -263.437 where: short stacking energy: -122.302 Base-Backbone interact. energy: -0.311 local terms energy: -154.616286 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -32.277 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -361.182050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.182050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.182050 (E_RNA) where: Base-Base interactions energy: -216.630 where: short stacking energy: -99.259 Base-Backbone interact. energy: -1.086 local terms energy: -143.466867 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -293.416134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.416134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.416134 (E_RNA) where: Base-Base interactions energy: -170.069 where: short stacking energy: -77.890 Base-Backbone interact. energy: -0.383 local terms energy: -122.964150 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -327.836447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.836447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.836447 (E_RNA) where: Base-Base interactions energy: -215.967 where: short stacking energy: -104.414 Base-Backbone interact. energy: 0.557 local terms energy: -112.425914 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -22.199 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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -257.974650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.974650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.974650 (E_RNA) where: Base-Base interactions energy: -142.697 where: short stacking energy: -69.803 Base-Backbone interact. energy: -0.585 local terms energy: -114.692656 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -544.615810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.615810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615810 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -182.462 Base-Backbone interact. energy: -0.608 local terms energy: -192.284991 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -55.844 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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -528.332338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.332338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.332338 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -161.377 Base-Backbone interact. energy: 0.687 local terms energy: -165.233494 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -507.251654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.251654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.251654 (E_RNA) where: Base-Base interactions energy: -334.635 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.215 local terms energy: -172.401808 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -37.319 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -438.992482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.992482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.992482 (E_RNA) where: Base-Base interactions energy: -281.700 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.718 local terms energy: -156.574257 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -32.126 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: 248 Temperature: 1.100000 Total energy: -412.080143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.080143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.080143 (E_RNA) where: Base-Base interactions energy: -272.056 where: short stacking energy: -129.964 Base-Backbone interact. energy: 0.139 local terms energy: -140.162379 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -36.846 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -403.911519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.911519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.911519 (E_RNA) where: Base-Base interactions energy: -259.053 where: short stacking energy: -116.740 Base-Backbone interact. energy: 1.736 local terms energy: -146.595030 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -361.996475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.996475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.996475 (E_RNA) where: Base-Base interactions energy: -227.214 where: short stacking energy: -104.133 Base-Backbone interact. energy: -0.191 local terms energy: -134.591629 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -319.868591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.868591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.868591 (E_RNA) where: Base-Base interactions energy: -202.254 where: short stacking energy: -83.408 Base-Backbone interact. energy: -0.003 local terms energy: -117.612305 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -18.967 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -306.701277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.701277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.701277 (E_RNA) where: Base-Base interactions energy: -180.234 where: short stacking energy: -86.805 Base-Backbone interact. energy: 1.875 local terms energy: -128.341848 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -255.567987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.567987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.567987 (E_RNA) where: Base-Base interactions energy: -147.422 where: short stacking energy: -71.577 Base-Backbone interact. energy: -0.313 local terms energy: -107.832463 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -550.079826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.079826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079826 (E_RNA) where: Base-Base interactions energy: -351.756 where: short stacking energy: -178.785 Base-Backbone interact. energy: -0.240 local terms energy: -198.084072 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -58.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -524.243790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.243790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.243790 (E_RNA) where: Base-Base interactions energy: -355.542 where: short stacking energy: -143.631 Base-Backbone interact. energy: 2.881 local terms energy: -171.583357 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -512.480556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.480556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.480556 (E_RNA) where: Base-Base interactions energy: -346.491 where: short stacking energy: -145.106 Base-Backbone interact. energy: -1.880 local terms energy: -164.109978 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -444.185283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.185283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.185283 (E_RNA) where: Base-Base interactions energy: -293.269 where: short stacking energy: -134.843 Base-Backbone interact. energy: 2.096 local terms energy: -153.012149 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -436.460616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.460616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.460616 (E_RNA) where: Base-Base interactions energy: -276.233 where: short stacking energy: -130.139 Base-Backbone interact. energy: -1.093 local terms energy: -159.134746 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -39.632 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -398.587975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.587975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.587975 (E_RNA) where: Base-Base interactions energy: -265.114 where: short stacking energy: -113.667 Base-Backbone interact. energy: -1.621 local terms energy: -131.853280 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -27.414 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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -355.326603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.326603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.326603 (E_RNA) where: Base-Base interactions energy: -226.880 where: short stacking energy: -114.908 Base-Backbone interact. energy: 0.801 local terms energy: -129.247956 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -367.412479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.412479 (E_RNA) where: Base-Base interactions energy: -242.682 where: short stacking energy: -118.475 Base-Backbone interact. energy: -0.200 local terms energy: -124.529980 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -297.450325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.450325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.450325 (E_RNA) where: Base-Base interactions energy: -175.249 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.101 local terms energy: -122.100227 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -265.896491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.896491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.896491 (E_RNA) where: Base-Base interactions energy: -151.874 where: short stacking energy: -68.739 Base-Backbone interact. energy: -0.106 local terms energy: -113.916766 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -540.769937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.769937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.769937 (E_RNA) where: Base-Base interactions energy: -346.505 where: short stacking energy: -178.398 Base-Backbone interact. energy: -0.649 local terms energy: -193.615608 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -57.263 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -520.307434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.307434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307434 (E_RNA) where: Base-Base interactions energy: -344.135 where: short stacking energy: -138.663 Base-Backbone interact. energy: 0.545 local terms energy: -176.717118 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -504.254664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.254664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.254664 (E_RNA) where: Base-Base interactions energy: -341.085 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.687 local terms energy: -162.482283 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -42.862 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -437.537260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.537260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.537260 (E_RNA) where: Base-Base interactions energy: -279.177 where: short stacking energy: -128.845 Base-Backbone interact. energy: 0.157 local terms energy: -158.517375 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -33.301 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -412.847773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.847773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.847773 (E_RNA) where: Base-Base interactions energy: -259.658 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.402 local terms energy: -152.787872 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -411.341293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.341293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.341293 (E_RNA) where: Base-Base interactions energy: -264.607 where: short stacking energy: -117.059 Base-Backbone interact. energy: 1.046 local terms energy: -147.780383 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -36.123 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -333.718110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.718110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.718110 (E_RNA) where: Base-Base interactions energy: -205.232 where: short stacking energy: -100.645 Base-Backbone interact. energy: -1.184 local terms energy: -127.303040 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -355.812642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.812642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.812642 (E_RNA) where: Base-Base interactions energy: -223.180 where: short stacking energy: -99.170 Base-Backbone interact. energy: -0.522 local terms energy: -132.110576 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -20.325 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: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -280.635190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.635190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.635190 (E_RNA) where: Base-Base interactions energy: -170.522 where: short stacking energy: -87.826 Base-Backbone interact. energy: 5.132 local terms energy: -115.244747 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.644 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: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -273.493006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.493006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.493006 (E_RNA) where: Base-Base interactions energy: -164.311 where: short stacking energy: -72.482 Base-Backbone interact. energy: 0.882 local terms energy: -110.063912 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -534.362629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.362629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362629 (E_RNA) where: Base-Base interactions energy: -341.317 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.054 local terms energy: -192.992287 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -531.524887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.524887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.524887 (E_RNA) where: Base-Base interactions energy: -358.156 where: short stacking energy: -156.753 Base-Backbone interact. energy: 1.242 local terms energy: -174.610896 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -43.992 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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -500.240478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.240478 (E_RNA) where: Base-Base interactions energy: -330.767 where: short stacking energy: -145.529 Base-Backbone interact. energy: -1.596 local terms energy: -167.877062 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -41.892 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -445.437049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.437049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.437049 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -138.140 Base-Backbone interact. energy: -0.466 local terms energy: -148.670473 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -33.201 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: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -425.221138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.221138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.221138 (E_RNA) where: Base-Base interactions energy: -276.262 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.997 local terms energy: -147.962518 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -32.548 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: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -354.030547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.030547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.030547 (E_RNA) where: Base-Base interactions energy: -223.622 where: short stacking energy: -107.800 Base-Backbone interact. energy: -0.693 local terms energy: -129.715371 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -374.374300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.374300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.374300 (E_RNA) where: Base-Base interactions energy: -239.591 where: short stacking energy: -102.818 Base-Backbone interact. energy: 0.578 local terms energy: -135.361343 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -327.551482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.551482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.551482 (E_RNA) where: Base-Base interactions energy: -200.826 where: short stacking energy: -88.871 Base-Backbone interact. energy: -1.299 local terms energy: -125.427309 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -20.825 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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -296.934221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.934221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.934221 (E_RNA) where: Base-Base interactions energy: -180.863 where: short stacking energy: -76.604 Base-Backbone interact. energy: -0.713 local terms energy: -115.357973 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -7.138 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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -253.685611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.685611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.685611 (E_RNA) where: Base-Base interactions energy: -144.276 where: short stacking energy: -66.705 Base-Backbone interact. energy: -0.838 local terms energy: -108.571105 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -545.626856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626856 (E_RNA) where: Base-Base interactions energy: -371.209 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.434 local terms energy: -173.984353 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -530.025667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.025667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.025667 (E_RNA) where: Base-Base interactions energy: -342.577 where: short stacking energy: -188.709 Base-Backbone interact. energy: -0.027 local terms energy: -187.422316 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -489.112923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.112923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.112923 (E_RNA) where: Base-Base interactions energy: -319.986 where: short stacking energy: -133.919 Base-Backbone interact. energy: -0.907 local terms energy: -168.219782 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -460.601670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.601670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.601670 (E_RNA) where: Base-Base interactions energy: -302.595 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.557 local terms energy: -157.448892 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -400.592850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.592850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.592850 (E_RNA) where: Base-Base interactions energy: -255.615 where: short stacking energy: -110.132 Base-Backbone interact. energy: 0.474 local terms energy: -145.451383 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -356.663925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.663925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.663925 (E_RNA) where: Base-Base interactions energy: -218.079 where: short stacking energy: -108.720 Base-Backbone interact. energy: -0.829 local terms energy: -137.755826 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -338.633586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.633586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.633586 (E_RNA) where: Base-Base interactions energy: -213.107 where: short stacking energy: -105.381 Base-Backbone interact. energy: 1.075 local terms energy: -126.601257 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -16.909 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -354.743532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.743532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.743532 (E_RNA) where: Base-Base interactions energy: -225.699 where: short stacking energy: -98.401 Base-Backbone interact. energy: -0.718 local terms energy: -128.326187 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -270.238425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.238425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.238425 (E_RNA) where: Base-Base interactions energy: -149.151 where: short stacking energy: -67.899 Base-Backbone interact. energy: 0.212 local terms energy: -121.299371 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -288.265664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.265664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.265664 (E_RNA) where: Base-Base interactions energy: -177.642 where: short stacking energy: -78.372 Base-Backbone interact. energy: 1.457 local terms energy: -112.080604 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -546.744562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.744562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744562 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.325 local terms energy: -172.455763 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -519.531794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.531794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.531794 (E_RNA) where: Base-Base interactions energy: -345.092 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.891 local terms energy: -173.549119 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -510.262625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.262625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.262625 (E_RNA) where: Base-Base interactions energy: -329.643 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.982 local terms energy: -179.637675 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -434.513838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.513838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.513838 (E_RNA) where: Base-Base interactions energy: -280.602 where: short stacking energy: -125.973 Base-Backbone interact. energy: -1.932 local terms energy: -151.979862 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -428.194182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.194182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.194182 (E_RNA) where: Base-Base interactions energy: -268.757 where: short stacking energy: -119.745 Base-Backbone interact. energy: 0.031 local terms energy: -159.467521 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -388.657407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.657407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.657407 (E_RNA) where: Base-Base interactions energy: -248.784 where: short stacking energy: -110.965 Base-Backbone interact. energy: -0.756 local terms energy: -139.117485 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -25.740 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -320.706692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.706692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.706692 (E_RNA) where: Base-Base interactions energy: -190.484 where: short stacking energy: -95.311 Base-Backbone interact. energy: 0.103 local terms energy: -130.325612 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.270 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -346.526138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.526138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.526138 (E_RNA) where: Base-Base interactions energy: -213.908 where: short stacking energy: -91.954 Base-Backbone interact. energy: -0.359 local terms energy: -132.259871 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -23.986 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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -272.215787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.215787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.215787 (E_RNA) where: Base-Base interactions energy: -170.338 where: short stacking energy: -82.465 Base-Backbone interact. energy: -0.388 local terms energy: -101.490262 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -18.533 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -247.093312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.093312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.093312 (E_RNA) where: Base-Base interactions energy: -131.362 where: short stacking energy: -63.615 Base-Backbone interact. energy: -1.009 local terms energy: -114.721912 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -527.757241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.757241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757241 (E_RNA) where: Base-Base interactions energy: -361.254 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.833 local terms energy: -165.670373 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -44.233 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -523.438953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.438953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.438953 (E_RNA) where: Base-Base interactions energy: -347.454 where: short stacking energy: -159.685 Base-Backbone interact. energy: -1.586 local terms energy: -174.399170 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -505.919560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.919560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.919560 (E_RNA) where: Base-Base interactions energy: -335.762 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.652 local terms energy: -169.505011 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -449.870805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.870805 (E_RNA) where: Base-Base interactions energy: -310.527 where: short stacking energy: -143.427 Base-Backbone interact. energy: 1.869 local terms energy: -141.213068 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -37.859 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -417.260747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.260747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.260747 (E_RNA) where: Base-Base interactions energy: -268.364 where: short stacking energy: -110.819 Base-Backbone interact. energy: -1.099 local terms energy: -147.797692 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -372.237373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.237373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.237373 (E_RNA) where: Base-Base interactions energy: -241.997 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.994 local terms energy: -129.246146 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -370.597716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.597716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.597716 (E_RNA) where: Base-Base interactions energy: -244.734 where: short stacking energy: -116.320 Base-Backbone interact. energy: 2.152 local terms energy: -128.014947 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -321.333829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.333829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.333829 (E_RNA) where: Base-Base interactions energy: -194.161 where: short stacking energy: -85.598 Base-Backbone interact. energy: -0.239 local terms energy: -126.933460 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -309.483127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.483127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.483127 (E_RNA) where: Base-Base interactions energy: -189.475 where: short stacking energy: -93.650 Base-Backbone interact. energy: 0.499 local terms energy: -120.507704 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -275.261925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.261925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.261925 (E_RNA) where: Base-Base interactions energy: -166.211 where: short stacking energy: -74.510 Base-Backbone interact. energy: -0.839 local terms energy: -108.212420 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -12.449 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: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -543.353020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.353020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353020 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -155.823 Base-Backbone interact. energy: -2.150 local terms energy: -175.136811 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -528.737940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.737940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.737940 (E_RNA) where: Base-Base interactions energy: -357.292 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.512 local terms energy: -170.934305 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -498.221045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.221045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.221045 (E_RNA) where: Base-Base interactions energy: -329.555 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.336 local terms energy: -168.329862 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -434.187944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.187944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.187944 (E_RNA) where: Base-Base interactions energy: -284.979 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.115 local terms energy: -149.093969 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -418.614314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.614314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.614314 (E_RNA) where: Base-Base interactions energy: -265.084 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.197 local terms energy: -153.332550 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -372.036786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.036786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.036786 (E_RNA) where: Base-Base interactions energy: -232.785 where: short stacking energy: -104.563 Base-Backbone interact. energy: 0.043 local terms energy: -139.294631 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -23.694 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -361.759860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.759860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.759860 (E_RNA) where: Base-Base interactions energy: -235.985 where: short stacking energy: -107.575 Base-Backbone interact. energy: 0.036 local terms energy: -125.811501 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -316.337088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.337088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.337088 (E_RNA) where: Base-Base interactions energy: -188.147 where: short stacking energy: -87.776 Base-Backbone interact. energy: -0.884 local terms energy: -127.306354 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -303.637519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.637519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.637519 (E_RNA) where: Base-Base interactions energy: -184.997 where: short stacking energy: -70.832 Base-Backbone interact. energy: 0.273 local terms energy: -118.913857 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -20.476 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -271.563199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.563199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.563199 (E_RNA) where: Base-Base interactions energy: -168.377 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.910 local terms energy: -102.275770 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -535.801444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.801444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801444 (E_RNA) where: Base-Base interactions energy: -367.424 where: short stacking energy: -150.171 Base-Backbone interact. energy: -1.711 local terms energy: -166.666416 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -522.877080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.877080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.877080 (E_RNA) where: Base-Base interactions energy: -357.054 where: short stacking energy: -147.125 Base-Backbone interact. energy: 0.785 local terms energy: -166.608522 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -40.579 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -497.145056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.145056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.145056 (E_RNA) where: Base-Base interactions energy: -316.894 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.034 local terms energy: -180.217170 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -430.497998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.497998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.497998 (E_RNA) where: Base-Base interactions energy: -273.213 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.202 local terms energy: -157.082424 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -445.730160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.730160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.730160 (E_RNA) where: Base-Base interactions energy: -295.255 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.686 local terms energy: -149.788899 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -371.631111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.631111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631111 (E_RNA) where: Base-Base interactions energy: -245.311 where: short stacking energy: -112.669 Base-Backbone interact. energy: -0.408 local terms energy: -125.912340 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -25.395 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -371.537983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.537983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.537983 (E_RNA) where: Base-Base interactions energy: -226.047 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.226 local terms energy: -145.265297 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -30.678 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: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -291.152206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.152206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.152206 (E_RNA) where: Base-Base interactions energy: -167.466 where: short stacking energy: -78.920 Base-Backbone interact. energy: 2.509 local terms energy: -126.194899 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -350.148713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.148713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.148713 (E_RNA) where: Base-Base interactions energy: -228.855 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.494 local terms energy: -120.799971 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -261.090110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.090110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.090110 (E_RNA) where: Base-Base interactions energy: -168.884 where: short stacking energy: -76.555 Base-Backbone interact. energy: 0.844 local terms energy: -93.050677 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -544.300208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.300208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.300208 (E_RNA) where: Base-Base interactions energy: -364.285 where: short stacking energy: -167.415 Base-Backbone interact. energy: -1.142 local terms energy: -178.873666 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.011 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -533.586230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.586230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.586230 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -156.886 Base-Backbone interact. energy: -1.535 local terms energy: -160.928069 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -43.081 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -511.263548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.263548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.263548 (E_RNA) where: Base-Base interactions energy: -327.179 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.012 local terms energy: -184.072975 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -52.273 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -422.671872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.671872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.671872 (E_RNA) where: Base-Base interactions energy: -268.208 where: short stacking energy: -127.778 Base-Backbone interact. energy: -0.648 local terms energy: -153.815171 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -33.180 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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -422.476319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.476319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.476319 (E_RNA) where: Base-Base interactions energy: -279.135 where: short stacking energy: -124.505 Base-Backbone interact. energy: -0.599 local terms energy: -142.741964 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -31.024 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: 257 Temperature: 1.150000 Total energy: -378.216235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.216235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.216235 (E_RNA) where: Base-Base interactions energy: -233.234 where: short stacking energy: -100.117 Base-Backbone interact. energy: -1.511 local terms energy: -143.471108 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -26.342 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: 257 Temperature: 1.200000 Total energy: -346.699598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.699598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.699598 (E_RNA) where: Base-Base interactions energy: -214.458 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.693 local terms energy: -131.548582 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -322.050472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.050472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.050472 (E_RNA) where: Base-Base interactions energy: -198.750 where: short stacking energy: -85.352 Base-Backbone interact. energy: -0.579 local terms energy: -122.722163 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -18.864 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -305.339302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.339302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.339302 (E_RNA) where: Base-Base interactions energy: -196.459 where: short stacking energy: -89.609 Base-Backbone interact. energy: 1.392 local terms energy: -110.272489 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -260.609593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.609593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.609593 (E_RNA) where: Base-Base interactions energy: -144.654 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.562 local terms energy: -115.394110 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -18.890 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: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -527.433638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.433638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.433638 (E_RNA) where: Base-Base interactions energy: -350.524 where: short stacking energy: -147.748 Base-Backbone interact. energy: -1.059 local terms energy: -175.850583 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -40.847 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: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -531.135263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.135263 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -155.156 Base-Backbone interact. energy: 0.078 local terms energy: -179.883966 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -512.492601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.492601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.492601 (E_RNA) where: Base-Base interactions energy: -335.637 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.019 local terms energy: -176.836379 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -429.400850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.400850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.400850 (E_RNA) where: Base-Base interactions energy: -266.233 where: short stacking energy: -122.374 Base-Backbone interact. energy: -0.532 local terms energy: -162.635803 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -38.724 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -428.427517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.427517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.427517 (E_RNA) where: Base-Base interactions energy: -282.209 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.440 local terms energy: -145.778181 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -391.658955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.658955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.658955 (E_RNA) where: Base-Base interactions energy: -244.601 where: short stacking energy: -115.650 Base-Backbone interact. energy: 0.059 local terms energy: -147.116619 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -343.334974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.334974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.334974 (E_RNA) where: Base-Base interactions energy: -207.171 where: short stacking energy: -95.072 Base-Backbone interact. energy: -0.354 local terms energy: -135.809555 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -20.229 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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -325.161118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.161118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.161118 (E_RNA) where: Base-Base interactions energy: -196.474 where: short stacking energy: -92.907 Base-Backbone interact. energy: -0.260 local terms energy: -128.427504 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -292.402835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.402835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.402835 (E_RNA) where: Base-Base interactions energy: -173.527 where: short stacking energy: -75.070 Base-Backbone interact. energy: -1.434 local terms energy: -117.442206 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -257.826102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.826102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.826102 (E_RNA) where: Base-Base interactions energy: -150.508 where: short stacking energy: -76.367 Base-Backbone interact. energy: 0.201 local terms energy: -107.519590 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -13.335 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -533.839504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.839504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.839504 (E_RNA) where: Base-Base interactions energy: -367.043 where: short stacking energy: -150.949 Base-Backbone interact. energy: -2.044 local terms energy: -164.752618 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -529.581909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.581909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.581909 (E_RNA) where: Base-Base interactions energy: -354.138 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.703 local terms energy: -174.740461 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -501.920736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.920736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.920736 (E_RNA) where: Base-Base interactions energy: -333.049 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.085 local terms energy: -168.787073 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -438.516395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.516395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.516395 (E_RNA) where: Base-Base interactions energy: -289.381 where: short stacking energy: -138.151 Base-Backbone interact. energy: -0.380 local terms energy: -148.755756 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -433.380614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.380614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.380614 (E_RNA) where: Base-Base interactions energy: -270.817 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.316 local terms energy: -162.247629 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -403.920722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.920722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.920722 (E_RNA) where: Base-Base interactions energy: -255.449 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.971 local terms energy: -147.501164 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -348.797606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.797606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.797606 (E_RNA) where: Base-Base interactions energy: -219.577 where: short stacking energy: -96.909 Base-Backbone interact. energy: 0.420 local terms energy: -129.641402 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -363.330583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.330583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.330583 (E_RNA) where: Base-Base interactions energy: -228.201 where: short stacking energy: -97.801 Base-Backbone interact. energy: -1.220 local terms energy: -133.909692 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -27.837 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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -287.100130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.100130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.100130 (E_RNA) where: Base-Base interactions energy: -179.975 where: short stacking energy: -71.245 Base-Backbone interact. energy: -0.075 local terms energy: -107.050078 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -262.301784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.301784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.301784 (E_RNA) where: Base-Base interactions energy: -155.619 where: short stacking energy: -74.694 Base-Backbone interact. energy: -0.426 local terms energy: -106.256316 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -535.912246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.912246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.912246 (E_RNA) where: Base-Base interactions energy: -359.051 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.549 local terms energy: -176.312362 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.958 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -525.494469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.494469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.494469 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -148.025 Base-Backbone interact. energy: -1.162 local terms energy: -172.717998 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -497.490334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.490334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.490334 (E_RNA) where: Base-Base interactions energy: -319.670 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.956 local terms energy: -176.863834 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -46.448 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: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -436.111461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.111461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.111461 (E_RNA) where: Base-Base interactions energy: -272.326 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.328 local terms energy: -163.457024 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -431.402609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.402609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.402609 (E_RNA) where: Base-Base interactions energy: -276.272 where: short stacking energy: -129.163 Base-Backbone interact. energy: 1.031 local terms energy: -156.161811 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -418.657445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.657445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.657445 (E_RNA) where: Base-Base interactions energy: -271.180 where: short stacking energy: -129.196 Base-Backbone interact. energy: 0.793 local terms energy: -148.271056 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -382.960517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.960517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.960517 (E_RNA) where: Base-Base interactions energy: -247.814 where: short stacking energy: -109.784 Base-Backbone interact. energy: 0.247 local terms energy: -135.392830 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -32.040 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -335.678788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.678788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.678788 (E_RNA) where: Base-Base interactions energy: -205.425 where: short stacking energy: -83.172 Base-Backbone interact. energy: -0.442 local terms energy: -129.811867 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -306.825817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.825817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.825817 (E_RNA) where: Base-Base interactions energy: -187.631 where: short stacking energy: -81.136 Base-Backbone interact. energy: -0.758 local terms energy: -118.436769 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.288 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -272.745227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.745227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.745227 (E_RNA) where: Base-Base interactions energy: -162.814 where: short stacking energy: -80.771 Base-Backbone interact. energy: 2.328 local terms energy: -112.259200 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -528.213286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.213286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.213286 (E_RNA) where: Base-Base interactions energy: -343.939 where: short stacking energy: -158.718 Base-Backbone interact. energy: -1.101 local terms energy: -183.173537 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -47.757 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: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -503.640935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.640935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.640935 (E_RNA) where: Base-Base interactions energy: -323.855 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.071 local terms energy: -179.715048 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -499.006767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.006767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.006767 (E_RNA) where: Base-Base interactions energy: -334.987 where: short stacking energy: -141.732 Base-Backbone interact. energy: -0.812 local terms energy: -163.206976 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -43.687 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -442.212735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.212735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.212735 (E_RNA) where: Base-Base interactions energy: -282.388 where: short stacking energy: -118.930 Base-Backbone interact. energy: 0.352 local terms energy: -160.177292 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -407.588733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.588733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.588733 (E_RNA) where: Base-Base interactions energy: -261.110 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.267 local terms energy: -146.212150 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -34.248 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -403.540877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.540877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.540877 (E_RNA) where: Base-Base interactions energy: -266.669 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.228 local terms energy: -136.644381 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -391.969485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.969485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.969485 (E_RNA) where: Base-Base interactions energy: -243.355 where: short stacking energy: -102.234 Base-Backbone interact. energy: 0.512 local terms energy: -149.126188 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -320.286834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.286834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.286834 (E_RNA) where: Base-Base interactions energy: -200.684 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.145 local terms energy: -119.458593 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -277.339354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.339354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.339354 (E_RNA) where: Base-Base interactions energy: -162.042 where: short stacking energy: -81.507 Base-Backbone interact. energy: 1.353 local terms energy: -116.650349 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -271.282206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.282206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.282206 (E_RNA) where: Base-Base interactions energy: -160.612 where: short stacking energy: -82.523 Base-Backbone interact. energy: -0.107 local terms energy: -110.562594 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -13.763 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: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -536.051198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.051198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.051198 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.199 local terms energy: -174.716836 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -497.265360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.265360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.265360 (E_RNA) where: Base-Base interactions energy: -324.318 where: short stacking energy: -158.650 Base-Backbone interact. energy: 0.013 local terms energy: -172.960606 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -492.889928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.889928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.889928 (E_RNA) where: Base-Base interactions energy: -329.001 where: short stacking energy: -149.267 Base-Backbone interact. energy: -1.459 local terms energy: -162.430576 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -440.143500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.143500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.143500 (E_RNA) where: Base-Base interactions energy: -279.741 where: short stacking energy: -133.748 Base-Backbone interact. energy: -0.517 local terms energy: -159.885924 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -419.337394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.337394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.337394 (E_RNA) where: Base-Base interactions energy: -268.625 where: short stacking energy: -125.865 Base-Backbone interact. energy: -0.367 local terms energy: -150.346252 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -386.245712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.245712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.245712 (E_RNA) where: Base-Base interactions energy: -234.882 where: short stacking energy: -105.812 Base-Backbone interact. energy: -0.476 local terms energy: -150.888059 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -30.115 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: 262 Temperature: 1.200000 Total energy: -411.564874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.564874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.564874 (E_RNA) where: Base-Base interactions energy: -278.771 where: short stacking energy: -126.761 Base-Backbone interact. energy: 0.138 local terms energy: -132.932011 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -31.634 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: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -360.770847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.770847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.770847 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -102.005 Base-Backbone interact. energy: 1.127 local terms energy: -109.666631 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -285.497105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.497105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.497105 (E_RNA) where: Base-Base interactions energy: -166.952 where: short stacking energy: -62.501 Base-Backbone interact. energy: 2.594 local terms energy: -121.139464 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -258.050886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.050886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.050886 (E_RNA) where: Base-Base interactions energy: -151.878 where: short stacking energy: -70.377 Base-Backbone interact. energy: -0.520 local terms energy: -105.652836 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -540.197094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.197094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.197094 (E_RNA) where: Base-Base interactions energy: -366.823 where: short stacking energy: -166.151 Base-Backbone interact. energy: 3.823 local terms energy: -177.197065 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -512.189354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.189354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.189354 (E_RNA) where: Base-Base interactions energy: -343.575 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.149 local terms energy: -168.464691 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -46.408 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: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -506.280291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.280291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.280291 (E_RNA) where: Base-Base interactions energy: -331.375 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.711 local terms energy: -174.194718 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -445.434592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.434592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.434592 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -147.699 Base-Backbone interact. energy: 0.805 local terms energy: -163.671756 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -35.829 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -445.236427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.236427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.236427 (E_RNA) where: Base-Base interactions energy: -272.786 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.252 local terms energy: -172.198077 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -42.996 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -420.145514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.145514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.145514 (E_RNA) where: Base-Base interactions energy: -265.289 where: short stacking energy: -118.143 Base-Backbone interact. energy: -1.755 local terms energy: -153.101338 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -350.564058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.564058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.564058 (E_RNA) where: Base-Base interactions energy: -218.673 where: short stacking energy: -102.514 Base-Backbone interact. energy: 0.721 local terms energy: -132.612319 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -13.007 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -331.682585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.682585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.682585 (E_RNA) where: Base-Base interactions energy: -219.124 where: short stacking energy: -88.336 Base-Backbone interact. energy: 0.180 local terms energy: -112.738914 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -280.245806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.245806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.245806 (E_RNA) where: Base-Base interactions energy: -170.624 where: short stacking energy: -83.873 Base-Backbone interact. energy: 0.354 local terms energy: -109.975604 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -268.152046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.152046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.152046 (E_RNA) where: Base-Base interactions energy: -153.262 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.226 local terms energy: -114.664565 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -16.466 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: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -538.945449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.945449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.945449 (E_RNA) where: Base-Base interactions energy: -357.405 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.314 local terms energy: -181.226198 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.273 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -533.467802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.467802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.467802 (E_RNA) where: Base-Base interactions energy: -359.653 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.094 local terms energy: -173.720289 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -499.402922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.402922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.402922 (E_RNA) where: Base-Base interactions energy: -321.166 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.045 local terms energy: -178.191679 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -435.840247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.840247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.840247 (E_RNA) where: Base-Base interactions energy: -274.688 where: short stacking energy: -134.423 Base-Backbone interact. energy: -1.176 local terms energy: -159.976128 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -423.500529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.500529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.500529 (E_RNA) where: Base-Base interactions energy: -279.256 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.378 local terms energy: -143.866789 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -410.665701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.665701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.665701 (E_RNA) where: Base-Base interactions energy: -263.906 where: short stacking energy: -125.524 Base-Backbone interact. energy: -1.460 local terms energy: -145.300470 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -353.890460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.890460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.890460 (E_RNA) where: Base-Base interactions energy: -223.163 where: short stacking energy: -90.351 Base-Backbone interact. energy: -0.892 local terms energy: -129.835734 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -336.884080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.884080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.884080 (E_RNA) where: Base-Base interactions energy: -214.995 where: short stacking energy: -90.899 Base-Backbone interact. energy: -1.650 local terms energy: -120.238666 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -279.445902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.445902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.445902 (E_RNA) where: Base-Base interactions energy: -167.245 where: short stacking energy: -72.093 Base-Backbone interact. energy: -0.055 local terms energy: -112.145946 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -18.669 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: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -282.300050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.300050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.300050 (E_RNA) where: Base-Base interactions energy: -177.125 where: short stacking energy: -79.417 Base-Backbone interact. energy: -0.486 local terms energy: -104.689062 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -531.159484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.159484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.159484 (E_RNA) where: Base-Base interactions energy: -347.283 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.724 local terms energy: -183.152937 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -522.973439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.973439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.973439 (E_RNA) where: Base-Base interactions energy: -340.169 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.960 local terms energy: -181.843985 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -512.992804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.992804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.992804 (E_RNA) where: Base-Base interactions energy: -337.774 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.682 local terms energy: -174.536884 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -46.992 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -440.162984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.162984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.162984 (E_RNA) where: Base-Base interactions energy: -277.432 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.516 local terms energy: -162.214111 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -439.037555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.037555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.037555 (E_RNA) where: Base-Base interactions energy: -273.831 where: short stacking energy: -121.412 Base-Backbone interact. energy: -0.971 local terms energy: -164.235528 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -415.482875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.482875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.482875 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -118.720 Base-Backbone interact. energy: -0.250 local terms energy: -150.117470 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -29.789 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -354.103739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.103739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.103739 (E_RNA) where: Base-Base interactions energy: -214.525 where: short stacking energy: -95.315 Base-Backbone interact. energy: -0.230 local terms energy: -139.348726 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -27.722 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -329.914667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.914667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.914667 (E_RNA) where: Base-Base interactions energy: -199.903 where: short stacking energy: -84.709 Base-Backbone interact. energy: -0.369 local terms energy: -129.642771 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -277.067713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.067713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.067713 (E_RNA) where: Base-Base interactions energy: -150.260 where: short stacking energy: -76.024 Base-Backbone interact. energy: -0.171 local terms energy: -126.636349 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -15.602 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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -280.728361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.728361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.728361 (E_RNA) where: Base-Base interactions energy: -166.595 where: short stacking energy: -63.630 Base-Backbone interact. energy: 1.336 local terms energy: -115.469712 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -530.390389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.390389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.390389 (E_RNA) where: Base-Base interactions energy: -349.071 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.392 local terms energy: -180.927742 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.691 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: 266 Temperature: 0.950000 Total energy: -527.556280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.556280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.556280 (E_RNA) where: Base-Base interactions energy: -351.302 where: short stacking energy: -152.482 Base-Backbone interact. energy: -1.633 local terms energy: -174.621184 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -519.336972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.336972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.336972 (E_RNA) where: Base-Base interactions energy: -337.623 where: short stacking energy: -176.582 Base-Backbone interact. energy: -0.249 local terms energy: -181.464928 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -55.739 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -435.349928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.349928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.349928 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -128.257 Base-Backbone interact. energy: 0.024 local terms energy: -163.984449 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -33.310 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -414.520846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.520846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.520846 (E_RNA) where: Base-Base interactions energy: -271.717 where: short stacking energy: -132.304 Base-Backbone interact. energy: -0.524 local terms energy: -142.279618 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -31.697 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -418.270863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.270863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.270863 (E_RNA) where: Base-Base interactions energy: -278.613 where: short stacking energy: -122.749 Base-Backbone interact. energy: -0.977 local terms energy: -138.680815 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -30.011 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -342.590978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.590978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.590978 (E_RNA) where: Base-Base interactions energy: -202.240 where: short stacking energy: -97.208 Base-Backbone interact. energy: -0.215 local terms energy: -140.135595 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.610 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -357.488241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.488241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.488241 (E_RNA) where: Base-Base interactions energy: -229.833 where: short stacking energy: -105.650 Base-Backbone interact. energy: -0.759 local terms energy: -126.895519 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -287.442530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.442530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.442530 (E_RNA) where: Base-Base interactions energy: -159.608 where: short stacking energy: -83.905 Base-Backbone interact. energy: -0.479 local terms energy: -127.355396 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -336.333177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.333177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.333177 (E_RNA) where: Base-Base interactions energy: -220.600 where: short stacking energy: -99.755 Base-Backbone interact. energy: 0.682 local terms energy: -116.415051 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -529.030705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.030705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.030705 (E_RNA) where: Base-Base interactions energy: -349.524 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.517 local terms energy: -178.990245 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -535.302168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.302168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.302168 (E_RNA) where: Base-Base interactions energy: -367.666 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.414 local terms energy: -167.221652 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -487.268955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.268955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.268955 (E_RNA) where: Base-Base interactions energy: -319.542 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.267 local terms energy: -167.460565 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -442.314696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.314696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.314696 (E_RNA) where: Base-Base interactions energy: -276.247 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.254 local terms energy: -165.813541 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -425.988340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.988340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.988340 (E_RNA) where: Base-Base interactions energy: -276.265 where: short stacking energy: -120.752 Base-Backbone interact. energy: -0.785 local terms energy: -148.938125 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -408.607252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.607252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.607252 (E_RNA) where: Base-Base interactions energy: -251.766 where: short stacking energy: -102.340 Base-Backbone interact. energy: -1.467 local terms energy: -155.374670 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -26.537 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -375.483916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.483916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.483916 (E_RNA) where: Base-Base interactions energy: -238.942 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.210 local terms energy: -136.331824 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -379.450071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.450071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.450071 (E_RNA) where: Base-Base interactions energy: -252.259 where: short stacking energy: -107.451 Base-Backbone interact. energy: 0.724 local terms energy: -127.914552 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -20.778 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: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -301.088886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.088886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.088886 (E_RNA) where: Base-Base interactions energy: -184.648 where: short stacking energy: -83.556 Base-Backbone interact. energy: 5.776 local terms energy: -122.217252 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -16.732 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: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -291.756532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.756532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.756532 (E_RNA) where: Base-Base interactions energy: -176.203 where: short stacking energy: -81.067 Base-Backbone interact. energy: 0.992 local terms energy: -116.545995 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -543.748088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.748088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748088 (E_RNA) where: Base-Base interactions energy: -363.100 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.810 local terms energy: -179.837960 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -508.503185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.503185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.503185 (E_RNA) where: Base-Base interactions energy: -340.363 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.444 local terms energy: -167.696732 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -498.485368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.485368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.485368 (E_RNA) where: Base-Base interactions energy: -322.554 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.266 local terms energy: -175.665460 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -423.933109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.933109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.933109 (E_RNA) where: Base-Base interactions energy: -287.730 where: short stacking energy: -128.046 Base-Backbone interact. energy: -1.452 local terms energy: -134.750514 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -28.071 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -442.875430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.875430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.875430 (E_RNA) where: Base-Base interactions energy: -287.345 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.075 local terms energy: -155.456295 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -412.070942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.070942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.070942 (E_RNA) where: Base-Base interactions energy: -270.810 where: short stacking energy: -122.472 Base-Backbone interact. energy: 0.332 local terms energy: -141.592766 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -31.535 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -362.293002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.293002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.293002 (E_RNA) where: Base-Base interactions energy: -233.870 where: short stacking energy: -104.210 Base-Backbone interact. energy: 2.054 local terms energy: -130.476995 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -351.024387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.024387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.024387 (E_RNA) where: Base-Base interactions energy: -208.693 where: short stacking energy: -94.887 Base-Backbone interact. energy: 0.894 local terms energy: -143.225757 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -26.833 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -266.048263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.048263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.048263 (E_RNA) where: Base-Base interactions energy: -150.965 where: short stacking energy: -66.929 Base-Backbone interact. energy: -0.534 local terms energy: -114.548860 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -285.634741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.634741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.634741 (E_RNA) where: Base-Base interactions energy: -159.922 where: short stacking energy: -80.242 Base-Backbone interact. energy: 0.685 local terms energy: -126.398536 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -10.893 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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -537.192801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.192801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.192801 (E_RNA) where: Base-Base interactions energy: -344.012 where: short stacking energy: -159.573 Base-Backbone interact. energy: -1.013 local terms energy: -192.166860 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -53.383 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -508.132022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.132022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.132022 (E_RNA) where: Base-Base interactions energy: -330.920 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.206 local terms energy: -177.006003 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -521.575662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.575662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.575662 (E_RNA) where: Base-Base interactions energy: -349.333 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.176 local terms energy: -172.066643 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -46.965 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: 269 Temperature: 1.050000 Total energy: -446.618504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.618504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.618504 (E_RNA) where: Base-Base interactions energy: -286.444 where: short stacking energy: -133.730 Base-Backbone interact. energy: -0.713 local terms energy: -159.461899 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -433.903651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.903651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.903651 (E_RNA) where: Base-Base interactions energy: -269.858 where: short stacking energy: -126.715 Base-Backbone interact. energy: -1.472 local terms energy: -162.573423 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -411.876604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.876604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.876604 (E_RNA) where: Base-Base interactions energy: -251.320 where: short stacking energy: -112.075 Base-Backbone interact. energy: 1.640 local terms energy: -162.197012 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -374.218171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.218171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.218171 (E_RNA) where: Base-Base interactions energy: -255.044 where: short stacking energy: -103.469 Base-Backbone interact. energy: -2.105 local terms energy: -117.068857 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -367.088358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.088358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.088358 (E_RNA) where: Base-Base interactions energy: -233.996 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.763 local terms energy: -132.329170 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -292.512933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.512933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.512933 (E_RNA) where: Base-Base interactions energy: -171.974 where: short stacking energy: -88.882 Base-Backbone interact. energy: -0.819 local terms energy: -119.719560 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -21.761 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -265.052708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.052708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.052708 (E_RNA) where: Base-Base interactions energy: -152.955 where: short stacking energy: -78.350 Base-Backbone interact. energy: -0.414 local terms energy: -111.683503 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -13.625 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -541.856567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.856567 (E_RNA) where: Base-Base interactions energy: -355.848 where: short stacking energy: -179.418 Base-Backbone interact. energy: -0.398 local terms energy: -185.610546 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -533.726368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.726368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.726368 (E_RNA) where: Base-Base interactions energy: -365.944 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.434 local terms energy: -167.348746 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -498.861775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.861775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.861775 (E_RNA) where: Base-Base interactions energy: -335.107 where: short stacking energy: -148.818 Base-Backbone interact. energy: 0.279 local terms energy: -164.033919 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -445.101905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.101905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.101905 (E_RNA) where: Base-Base interactions energy: -284.748 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.809 local terms energy: -159.545360 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -415.410002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.410002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.410002 (E_RNA) where: Base-Base interactions energy: -269.092 where: short stacking energy: -110.246 Base-Backbone interact. energy: -0.472 local terms energy: -145.846574 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -390.895066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.895066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.895066 (E_RNA) where: Base-Base interactions energy: -254.463 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.565 local terms energy: -135.867454 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -20.262 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -352.484977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.484977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.484977 (E_RNA) where: Base-Base interactions energy: -224.173 where: short stacking energy: -94.826 Base-Backbone interact. energy: 0.600 local terms energy: -128.912427 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -308.554888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.554888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.554888 (E_RNA) where: Base-Base interactions energy: -202.469 where: short stacking energy: -80.732 Base-Backbone interact. energy: -0.766 local terms energy: -105.320086 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -284.167552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.167552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.167552 (E_RNA) where: Base-Base interactions energy: -151.293 where: short stacking energy: -74.011 Base-Backbone interact. energy: -0.229 local terms energy: -132.645732 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -271.933340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.933340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.933340 (E_RNA) where: Base-Base interactions energy: -155.386 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.278 local terms energy: -116.269628 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -551.470364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.470364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.470364 (E_RNA) where: Base-Base interactions energy: -351.332 where: short stacking energy: -176.502 Base-Backbone interact. energy: -1.387 local terms energy: -198.751661 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -529.505597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.505597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.505597 (E_RNA) where: Base-Base interactions energy: -351.202 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.221 local terms energy: -178.082767 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -49.240 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: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -501.769143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.769143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.769143 (E_RNA) where: Base-Base interactions energy: -340.664 where: short stacking energy: -148.737 Base-Backbone interact. energy: 0.013 local terms energy: -161.118302 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -448.845242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.845242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.845242 (E_RNA) where: Base-Base interactions energy: -293.714 where: short stacking energy: -128.242 Base-Backbone interact. energy: -1.766 local terms energy: -153.365423 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -406.847984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.847984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.847984 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -113.065 Base-Backbone interact. energy: -1.012 local terms energy: -149.247598 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -24.624 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -431.595367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.595367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.595367 (E_RNA) where: Base-Base interactions energy: -272.029 where: short stacking energy: -133.845 Base-Backbone interact. energy: -1.345 local terms energy: -158.221734 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -338.173196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.173196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.173196 (E_RNA) where: Base-Base interactions energy: -220.115 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.437 local terms energy: -117.621272 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -324.156930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.156930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.156930 (E_RNA) where: Base-Base interactions energy: -210.958 where: short stacking energy: -87.067 Base-Backbone interact. energy: -0.346 local terms energy: -112.853234 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -1.624 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -282.832858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.832858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.832858 (E_RNA) where: Base-Base interactions energy: -156.011 where: short stacking energy: -75.499 Base-Backbone interact. energy: -0.463 local terms energy: -126.359275 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -14.953 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: 271 Temperature: 1.350000 Total energy: -281.228880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.228880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.228880 (E_RNA) where: Base-Base interactions energy: -156.787 where: short stacking energy: -76.922 Base-Backbone interact. energy: -0.400 local terms energy: -124.042553 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -531.721505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.721505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.721505 (E_RNA) where: Base-Base interactions energy: -342.339 where: short stacking energy: -164.788 Base-Backbone interact. energy: -1.317 local terms energy: -188.066427 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -516.976697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.976697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.976697 (E_RNA) where: Base-Base interactions energy: -341.723 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.216 local terms energy: -175.038192 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -495.847922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.847922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.847922 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -142.878 Base-Backbone interact. energy: 0.292 local terms energy: -170.907178 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -453.367834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.367834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.367834 (E_RNA) where: Base-Base interactions energy: -288.053 where: short stacking energy: -130.466 Base-Backbone interact. energy: -0.217 local terms energy: -165.097985 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -40.073 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -420.874957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.874957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.874957 (E_RNA) where: Base-Base interactions energy: -275.130 where: short stacking energy: -123.052 Base-Backbone interact. energy: 0.439 local terms energy: -146.184475 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -34.280 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: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -361.752858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.752858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.752858 (E_RNA) where: Base-Base interactions energy: -241.721 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.480 local terms energy: -119.552275 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -365.818417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.818417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.818417 (E_RNA) where: Base-Base interactions energy: -244.989 where: short stacking energy: -104.560 Base-Backbone interact. energy: -0.189 local terms energy: -120.640473 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -16.144 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -297.515961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.515961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515961 (E_RNA) where: Base-Base interactions energy: -174.745 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.310 local terms energy: -122.460305 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -285.833247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.833247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.833247 (E_RNA) where: Base-Base interactions energy: -165.740 where: short stacking energy: -73.730 Base-Backbone interact. energy: -0.779 local terms energy: -119.314043 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -262.031900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.031900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.031900 (E_RNA) where: Base-Base interactions energy: -157.133 where: short stacking energy: -76.380 Base-Backbone interact. energy: -0.111 local terms energy: -104.787612 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -528.845246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.845246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.845246 (E_RNA) where: Base-Base interactions energy: -340.712 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.117 local terms energy: -188.016263 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -52.176 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -534.592367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.592367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.592367 (E_RNA) where: Base-Base interactions energy: -352.965 where: short stacking energy: -149.123 Base-Backbone interact. energy: 0.128 local terms energy: -181.755587 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -498.474401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.474401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.474401 (E_RNA) where: Base-Base interactions energy: -341.842 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.379 local terms energy: -156.253095 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -441.122806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.122806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.122806 (E_RNA) where: Base-Base interactions energy: -288.185 where: short stacking energy: -125.517 Base-Backbone interact. energy: -1.456 local terms energy: -151.481326 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -421.317905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.317905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.317905 (E_RNA) where: Base-Base interactions energy: -270.067 where: short stacking energy: -113.232 Base-Backbone interact. energy: -0.684 local terms energy: -150.566884 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -377.971293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.971293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.971293 (E_RNA) where: Base-Base interactions energy: -240.563 where: short stacking energy: -106.356 Base-Backbone interact. energy: -2.250 local terms energy: -135.158367 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -22.807 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -394.410726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.410726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.410726 (E_RNA) where: Base-Base interactions energy: -260.945 where: short stacking energy: -114.015 Base-Backbone interact. energy: -0.179 local terms energy: -133.286315 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -27.493 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -305.013244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.013244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.013244 (E_RNA) where: Base-Base interactions energy: -180.426 where: short stacking energy: -73.990 Base-Backbone interact. energy: -1.391 local terms energy: -123.195483 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -274.282745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.282745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.282745 (E_RNA) where: Base-Base interactions energy: -157.632 where: short stacking energy: -76.301 Base-Backbone interact. energy: 3.348 local terms energy: -119.998382 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -277.108074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.108074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.108074 (E_RNA) where: Base-Base interactions energy: -164.219 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.285 local terms energy: -112.603998 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -19.617 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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -539.520893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.520893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.520893 (E_RNA) where: Base-Base interactions energy: -350.080 where: short stacking energy: -173.112 Base-Backbone interact. energy: -1.282 local terms energy: -188.158663 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -54.778 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: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -504.426499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.426499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.426499 (E_RNA) where: Base-Base interactions energy: -330.678 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.979 local terms energy: -172.769414 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -448.919814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.919814 (E_RNA) where: Base-Base interactions energy: -315.729 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.061 local terms energy: -133.129472 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -484.615140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.615140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.615140 (E_RNA) where: Base-Base interactions energy: -330.474 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.208 local terms energy: -153.932835 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -414.158721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.158721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.158721 (E_RNA) where: Base-Base interactions energy: -276.238 where: short stacking energy: -119.064 Base-Backbone interact. energy: -2.382 local terms energy: -135.539414 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -358.246974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.246974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.246974 (E_RNA) where: Base-Base interactions energy: -226.881 where: short stacking energy: -105.073 Base-Backbone interact. energy: -0.488 local terms energy: -130.878847 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -24.219 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -381.808719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.808719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.808719 (E_RNA) where: Base-Base interactions energy: -246.916 where: short stacking energy: -101.223 Base-Backbone interact. energy: -0.168 local terms energy: -134.724420 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -26.571 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -307.876520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.876520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.876520 (E_RNA) where: Base-Base interactions energy: -161.599 where: short stacking energy: -82.833 Base-Backbone interact. energy: -1.068 local terms energy: -145.210223 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.887 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -270.445221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.445221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.445221 (E_RNA) where: Base-Base interactions energy: -167.412 where: short stacking energy: -75.124 Base-Backbone interact. energy: 2.625 local terms energy: -105.658654 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -262.236584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.236584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.236584 (E_RNA) where: Base-Base interactions energy: -155.088 where: short stacking energy: -80.434 Base-Backbone interact. energy: 1.536 local terms energy: -108.684237 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -535.494748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.494748 (E_RNA) where: Base-Base interactions energy: -339.485 where: short stacking energy: -179.612 Base-Backbone interact. energy: -0.585 local terms energy: -195.424620 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -513.621100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.621100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.621100 (E_RNA) where: Base-Base interactions energy: -350.225 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.626 local terms energy: -162.769400 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -434.381566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.381566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.381566 (E_RNA) where: Base-Base interactions energy: -282.550 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.480 local terms energy: -151.351441 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -22.385 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -479.812696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.812696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.812696 (E_RNA) where: Base-Base interactions energy: -332.661 where: short stacking energy: -142.247 Base-Backbone interact. energy: -0.406 local terms energy: -146.745913 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -37.815 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -412.260198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.260198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.260198 (E_RNA) where: Base-Base interactions energy: -273.536 where: short stacking energy: -122.430 Base-Backbone interact. energy: -0.144 local terms energy: -138.580321 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -397.962019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.962019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.962019 (E_RNA) where: Base-Base interactions energy: -250.208 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.109 local terms energy: -147.644273 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -21.062 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -349.407965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.407965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.407965 (E_RNA) where: Base-Base interactions energy: -221.068 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.115 local terms energy: -128.224634 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -21.149 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: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -311.983032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.983032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.983032 (E_RNA) where: Base-Base interactions energy: -182.908 where: short stacking energy: -86.255 Base-Backbone interact. energy: 0.831 local terms energy: -129.906285 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -20.638 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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -262.883279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.883279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.883279 (E_RNA) where: Base-Base interactions energy: -161.097 where: short stacking energy: -69.527 Base-Backbone interact. energy: -0.536 local terms energy: -101.250123 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -8.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -299.318337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.318337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.318337 (E_RNA) where: Base-Base interactions energy: -191.596 where: short stacking energy: -87.581 Base-Backbone interact. energy: 0.543 local terms energy: -108.265460 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -9.664 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -535.014755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.014755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.014755 (E_RNA) where: Base-Base interactions energy: -348.199 where: short stacking energy: -176.081 Base-Backbone interact. energy: -0.030 local terms energy: -186.786160 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -520.224259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.224259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224259 (E_RNA) where: Base-Base interactions energy: -344.127 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.163 local terms energy: -175.933824 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -488.050991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.050991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.050991 (E_RNA) where: Base-Base interactions energy: -334.809 where: short stacking energy: -154.148 Base-Backbone interact. energy: -2.021 local terms energy: -151.220971 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -420.820245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.820245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.820245 (E_RNA) where: Base-Base interactions energy: -268.363 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.209 local terms energy: -152.248800 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -31.810 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -418.055760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.055760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.055760 (E_RNA) where: Base-Base interactions energy: -266.454 where: short stacking energy: -122.457 Base-Backbone interact. energy: 0.264 local terms energy: -151.865820 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -408.548650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.548650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.548650 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.739 local terms energy: -138.039213 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -26.563 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -349.022567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.022567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.022567 (E_RNA) where: Base-Base interactions energy: -214.867 where: short stacking energy: -89.534 Base-Backbone interact. energy: -1.100 local terms energy: -133.054946 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -327.467906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.467906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.467906 (E_RNA) where: Base-Base interactions energy: -213.617 where: short stacking energy: -97.829 Base-Backbone interact. energy: -0.221 local terms energy: -113.629670 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -18.811 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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -270.184275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.184275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.184275 (E_RNA) where: Base-Base interactions energy: -146.400 where: short stacking energy: -71.328 Base-Backbone interact. energy: -0.364 local terms energy: -123.420053 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -322.807063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.807063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.807063 (E_RNA) where: Base-Base interactions energy: -200.883 where: short stacking energy: -89.991 Base-Backbone interact. energy: -0.802 local terms energy: -121.121429 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -521.896941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.896941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896941 (E_RNA) where: Base-Base interactions energy: -329.510 where: short stacking energy: -175.760 Base-Backbone interact. energy: -0.125 local terms energy: -192.261094 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -55.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -533.965235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965235 (E_RNA) where: Base-Base interactions energy: -354.638 where: short stacking energy: -160.031 Base-Backbone interact. energy: -1.044 local terms energy: -178.283486 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -47.343 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: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -490.812740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.812740 (E_RNA) where: Base-Base interactions energy: -331.766 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.165 local terms energy: -158.881474 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -37.564 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -427.442588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.442588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.442588 (E_RNA) where: Base-Base interactions energy: -273.036 where: short stacking energy: -126.909 Base-Backbone interact. energy: -0.249 local terms energy: -154.157861 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -418.133174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.133174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.133174 (E_RNA) where: Base-Base interactions energy: -277.110 where: short stacking energy: -117.173 Base-Backbone interact. energy: -1.204 local terms energy: -139.819682 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -418.901833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.901833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.901833 (E_RNA) where: Base-Base interactions energy: -281.928 where: short stacking energy: -129.074 Base-Backbone interact. energy: -3.019 local terms energy: -133.955259 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -360.990414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.990414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.990414 (E_RNA) where: Base-Base interactions energy: -234.459 where: short stacking energy: -98.449 Base-Backbone interact. energy: 1.238 local terms energy: -127.769719 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -294.200354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.200354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.200354 (E_RNA) where: Base-Base interactions energy: -176.643 where: short stacking energy: -83.046 Base-Backbone interact. energy: -0.505 local terms energy: -117.052037 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -12.346 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: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -296.384819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.384819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.384819 (E_RNA) where: Base-Base interactions energy: -173.717 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.356 local terms energy: -122.311932 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -238.220874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.220874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.220874 (E_RNA) where: Base-Base interactions energy: -134.352 where: short stacking energy: -66.357 Base-Backbone interact. energy: 4.021 local terms energy: -107.889847 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -534.495058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.495058 (E_RNA) where: Base-Base interactions energy: -354.654 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.454 local terms energy: -179.387472 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -486.345717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.345717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.345717 (E_RNA) where: Base-Base interactions energy: -319.761 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.129 local terms energy: -166.456452 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -51.983 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -493.355864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.355864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.355864 (E_RNA) where: Base-Base interactions energy: -329.257 where: short stacking energy: -147.919 Base-Backbone interact. energy: -1.107 local terms energy: -162.991167 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -428.687603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.687603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.687603 (E_RNA) where: Base-Base interactions energy: -280.814 where: short stacking energy: -134.897 Base-Backbone interact. energy: 0.051 local terms energy: -147.925197 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -409.374292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.374292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.374292 (E_RNA) where: Base-Base interactions energy: -276.727 where: short stacking energy: -125.008 Base-Backbone interact. energy: 0.591 local terms energy: -133.238360 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -25.468 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -416.910499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.910499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.910499 (E_RNA) where: Base-Base interactions energy: -251.359 where: short stacking energy: -108.166 Base-Backbone interact. energy: -0.553 local terms energy: -164.998971 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -365.166571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.166571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.166571 (E_RNA) where: Base-Base interactions energy: -220.533 where: short stacking energy: -103.151 Base-Backbone interact. energy: -1.197 local terms energy: -143.437026 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -289.275424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.275424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.275424 (E_RNA) where: Base-Base interactions energy: -170.710 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.518 local terms energy: -118.047204 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -13.957 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -271.387202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.387202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.387202 (E_RNA) where: Base-Base interactions energy: -150.732 where: short stacking energy: -75.814 Base-Backbone interact. energy: -0.528 local terms energy: -120.127642 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -14.648 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -275.981504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.981504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.981504 (E_RNA) where: Base-Base interactions energy: -166.116 where: short stacking energy: -86.640 Base-Backbone interact. energy: -1.247 local terms energy: -108.617919 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -548.833922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833922 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.742 local terms energy: -180.155348 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -517.096196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.096196 (E_RNA) where: Base-Base interactions energy: -353.872 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.377 local terms energy: -162.847259 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -480.006514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.006514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.006514 (E_RNA) where: Base-Base interactions energy: -319.129 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.077 local terms energy: -160.800282 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -411.822234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.822234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.822234 (E_RNA) where: Base-Base interactions energy: -271.116 where: short stacking energy: -114.309 Base-Backbone interact. energy: 0.119 local terms energy: -140.824756 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -414.296037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.296037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.296037 (E_RNA) where: Base-Base interactions energy: -260.344 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.137 local terms energy: -153.814925 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -34.644 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -374.794422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.794422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.794422 (E_RNA) where: Base-Base interactions energy: -241.301 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.738 local terms energy: -132.754815 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -23.064 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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -353.357958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.357958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.357958 (E_RNA) where: Base-Base interactions energy: -228.726 where: short stacking energy: -110.835 Base-Backbone interact. energy: 1.277 local terms energy: -125.909577 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -26.744 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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -321.411674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.411674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.411674 (E_RNA) where: Base-Base interactions energy: -193.847 where: short stacking energy: -101.652 Base-Backbone interact. energy: -0.177 local terms energy: -127.387523 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -272.580879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.580879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.580879 (E_RNA) where: Base-Base interactions energy: -161.938 where: short stacking energy: -76.125 Base-Backbone interact. energy: -0.584 local terms energy: -110.058441 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -13.083 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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -300.980181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.980181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.980181 (E_RNA) where: Base-Base interactions energy: -166.793 where: short stacking energy: -75.946 Base-Backbone interact. energy: 1.495 local terms energy: -135.681894 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -16.071 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: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -542.615988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.615988 (E_RNA) where: Base-Base interactions energy: -363.759 where: short stacking energy: -153.130 Base-Backbone interact. energy: 0.050 local terms energy: -178.907150 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -526.444556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.444556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444556 (E_RNA) where: Base-Base interactions energy: -356.543 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.329 local terms energy: -169.573176 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -509.562056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.562056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.562056 (E_RNA) where: Base-Base interactions energy: -345.871 where: short stacking energy: -174.528 Base-Backbone interact. energy: 0.579 local terms energy: -164.270511 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -428.570369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.570369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.570369 (E_RNA) where: Base-Base interactions energy: -285.582 where: short stacking energy: -119.269 Base-Backbone interact. energy: -1.457 local terms energy: -141.532053 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -421.088543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.088543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.088543 (E_RNA) where: Base-Base interactions energy: -269.291 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.176 local terms energy: -151.622353 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -364.724369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.724369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.724369 (E_RNA) where: Base-Base interactions energy: -226.036 where: short stacking energy: -102.532 Base-Backbone interact. energy: 1.698 local terms energy: -140.386799 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -24.167 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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -343.044906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.044906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.044906 (E_RNA) where: Base-Base interactions energy: -216.825 where: short stacking energy: -93.211 Base-Backbone interact. energy: -1.110 local terms energy: -125.109697 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.329 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: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -291.135766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.135766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.135766 (E_RNA) where: Base-Base interactions energy: -167.178 where: short stacking energy: -90.365 Base-Backbone interact. energy: 0.291 local terms energy: -124.248177 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -18.083 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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -280.634670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.634670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.634670 (E_RNA) where: Base-Base interactions energy: -165.261 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.196 local terms energy: -115.178056 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -7.056 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: 280 Temperature: 1.350000 Total energy: -269.769822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.769822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.769822 (E_RNA) where: Base-Base interactions energy: -151.094 where: short stacking energy: -79.347 Base-Backbone interact. energy: -0.354 local terms energy: -118.322037 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -12.122 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: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -527.895641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.895641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895641 (E_RNA) where: Base-Base interactions energy: -359.878 where: short stacking energy: -161.123 Base-Backbone interact. energy: -1.379 local terms energy: -166.639140 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -526.410028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.410028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.410028 (E_RNA) where: Base-Base interactions energy: -337.264 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.007 local terms energy: -189.138546 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -57.613 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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -513.831473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.831473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.831473 (E_RNA) where: Base-Base interactions energy: -350.138 where: short stacking energy: -155.380 Base-Backbone interact. energy: 1.901 local terms energy: -165.594426 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -41.739 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -435.497020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.497020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.497020 (E_RNA) where: Base-Base interactions energy: -277.557 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.932 local terms energy: -157.007612 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -427.034514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.034514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.034514 (E_RNA) where: Base-Base interactions energy: -281.797 where: short stacking energy: -126.957 Base-Backbone interact. energy: -0.585 local terms energy: -144.653388 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -346.901381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.901381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.901381 (E_RNA) where: Base-Base interactions energy: -215.482 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.763 local terms energy: -130.656128 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -335.582909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.582909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.582909 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -94.711 Base-Backbone interact. energy: -1.586 local terms energy: -127.294140 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -290.905803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.905803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.905803 (E_RNA) where: Base-Base interactions energy: -163.161 where: short stacking energy: -78.692 Base-Backbone interact. energy: -0.474 local terms energy: -127.270843 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -10.470 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -289.970285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.970285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.970285 (E_RNA) where: Base-Base interactions energy: -176.906 where: short stacking energy: -81.832 Base-Backbone interact. energy: -2.135 local terms energy: -110.929240 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -268.563713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.563713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.563713 (E_RNA) where: Base-Base interactions energy: -151.088 where: short stacking energy: -78.511 Base-Backbone interact. energy: 0.700 local terms energy: -118.176025 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -536.225134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.225134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.225134 (E_RNA) where: Base-Base interactions energy: -355.334 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.065 local terms energy: -180.826315 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -55.798 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -516.081922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.081922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.081922 (E_RNA) where: Base-Base interactions energy: -351.853 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.878 local terms energy: -163.350299 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -43.957 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -507.649661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.649661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.649661 (E_RNA) where: Base-Base interactions energy: -325.216 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.490 local terms energy: -181.942980 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -433.098264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.098264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.098264 (E_RNA) where: Base-Base interactions energy: -278.066 where: short stacking energy: -121.256 Base-Backbone interact. energy: -2.590 local terms energy: -152.441749 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -431.456890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.456890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.456890 (E_RNA) where: Base-Base interactions energy: -279.395 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.300 local terms energy: -151.761899 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -30.879 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: 282 Temperature: 1.150000 Total energy: -348.778588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.778588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.778588 (E_RNA) where: Base-Base interactions energy: -216.270 where: short stacking energy: -106.647 Base-Backbone interact. energy: 3.528 local terms energy: -136.036971 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -383.576559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.576559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.576559 (E_RNA) where: Base-Base interactions energy: -241.796 where: short stacking energy: -106.196 Base-Backbone interact. energy: -0.302 local terms energy: -141.478835 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -24.105 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -284.747886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.747886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.747886 (E_RNA) where: Base-Base interactions energy: -172.232 where: short stacking energy: -67.250 Base-Backbone interact. energy: 1.129 local terms energy: -113.644498 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -9.964 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: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -283.534698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.534698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.534698 (E_RNA) where: Base-Base interactions energy: -167.135 where: short stacking energy: -84.232 Base-Backbone interact. energy: -0.682 local terms energy: -115.717945 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -10.744 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: 282 Temperature: 1.350000 Total energy: -275.984405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.984405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.984405 (E_RNA) where: Base-Base interactions energy: -157.241 where: short stacking energy: -59.506 Base-Backbone interact. energy: -0.561 local terms energy: -118.181939 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -8.564 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: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -537.518037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.518037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.518037 (E_RNA) where: Base-Base interactions energy: -352.167 where: short stacking energy: -188.479 Base-Backbone interact. energy: -0.195 local terms energy: -185.156314 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -515.458303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.458303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.458303 (E_RNA) where: Base-Base interactions energy: -343.001 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.869 local terms energy: -171.588855 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -502.666265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.666265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.666265 (E_RNA) where: Base-Base interactions energy: -338.769 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.388 local terms energy: -163.508665 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -41.431 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: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -455.147144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.147144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.147144 (E_RNA) where: Base-Base interactions energy: -290.488 where: short stacking energy: -128.149 Base-Backbone interact. energy: -1.006 local terms energy: -163.653899 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -426.475527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.475527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.475527 (E_RNA) where: Base-Base interactions energy: -279.601 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.245 local terms energy: -146.629810 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -383.966800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.966800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.966800 (E_RNA) where: Base-Base interactions energy: -236.175 where: short stacking energy: -105.320 Base-Backbone interact. energy: 2.687 local terms energy: -150.478967 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -24.670 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -349.902904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.902904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.902904 (E_RNA) where: Base-Base interactions energy: -208.958 where: short stacking energy: -98.583 Base-Backbone interact. energy: 1.429 local terms energy: -142.374433 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -21.816 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: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -301.018038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.018038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.018038 (E_RNA) where: Base-Base interactions energy: -178.641 where: short stacking energy: -80.565 Base-Backbone interact. energy: 1.375 local terms energy: -123.752184 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -14.966 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -276.414868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.414868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.414868 (E_RNA) where: Base-Base interactions energy: -158.364 where: short stacking energy: -78.467 Base-Backbone interact. energy: -0.961 local terms energy: -117.089598 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -15.825 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: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -259.716689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.716689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.716689 (E_RNA) where: Base-Base interactions energy: -138.217 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.129 local terms energy: -121.370826 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -534.275497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275497 (E_RNA) where: Base-Base interactions energy: -348.470 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.042 local terms energy: -185.763767 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -56.019 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: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -511.428088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.428088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.428088 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.629 local terms energy: -177.688105 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -507.904709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.904709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.904709 (E_RNA) where: Base-Base interactions energy: -356.259 where: short stacking energy: -141.883 Base-Backbone interact. energy: 0.248 local terms energy: -151.893316 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -450.242556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.242556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.242556 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -135.815 Base-Backbone interact. energy: -0.482 local terms energy: -162.276944 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -409.193296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.193296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.193296 (E_RNA) where: Base-Base interactions energy: -256.082 where: short stacking energy: -109.361 Base-Backbone interact. energy: -1.117 local terms energy: -151.994145 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -399.944917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.944917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.944917 (E_RNA) where: Base-Base interactions energy: -255.671 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.350 local terms energy: -143.923910 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -27.730 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: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -356.869682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.869682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.869682 (E_RNA) where: Base-Base interactions energy: -224.036 where: short stacking energy: -95.816 Base-Backbone interact. energy: -0.257 local terms energy: -132.577040 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -303.952962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.952962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.952962 (E_RNA) where: Base-Base interactions energy: -187.190 where: short stacking energy: -78.427 Base-Backbone interact. energy: 0.150 local terms energy: -116.913002 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -277.353034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.353034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.353034 (E_RNA) where: Base-Base interactions energy: -165.387 where: short stacking energy: -86.093 Base-Backbone interact. energy: -0.138 local terms energy: -111.828541 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -224.649978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.649978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.649978 (E_RNA) where: Base-Base interactions energy: -122.161 where: short stacking energy: -60.103 Base-Backbone interact. energy: 0.430 local terms energy: -102.919461 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -538.833292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.833292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.833292 (E_RNA) where: Base-Base interactions energy: -345.661 where: short stacking energy: -180.348 Base-Backbone interact. energy: -0.124 local terms energy: -193.048165 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -528.059291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.059291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.059291 (E_RNA) where: Base-Base interactions energy: -352.863 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.166 local terms energy: -175.030346 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -499.570181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.570181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.570181 (E_RNA) where: Base-Base interactions energy: -327.467 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.266 local terms energy: -171.837517 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.517 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -435.521199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.521199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.521199 (E_RNA) where: Base-Base interactions energy: -276.692 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.757 local terms energy: -158.072829 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -440.252996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.252996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.252996 (E_RNA) where: Base-Base interactions energy: -270.530 where: short stacking energy: -128.001 Base-Backbone interact. energy: 0.117 local terms energy: -169.839940 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -420.184239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.184239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.184239 (E_RNA) where: Base-Base interactions energy: -269.316 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.816 local terms energy: -150.051377 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -360.601715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.601715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.601715 (E_RNA) where: Base-Base interactions energy: -223.532 where: short stacking energy: -94.383 Base-Backbone interact. energy: -1.015 local terms energy: -136.054833 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -21.960 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: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -332.508087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.508087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.508087 (E_RNA) where: Base-Base interactions energy: -209.148 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.087 local terms energy: -123.274029 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -25.481 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -290.322230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.322230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.322230 (E_RNA) where: Base-Base interactions energy: -175.753 where: short stacking energy: -91.058 Base-Backbone interact. energy: -0.365 local terms energy: -114.204052 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -14.709 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: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -276.025417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.025417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.025417 (E_RNA) where: Base-Base interactions energy: -168.134 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.190 local terms energy: -107.701328 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -530.168137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.168137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168137 (E_RNA) where: Base-Base interactions energy: -356.608 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.469 local terms energy: -173.091356 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -514.943946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.943946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.943946 (E_RNA) where: Base-Base interactions energy: -335.489 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.178 local terms energy: -179.277053 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -504.409845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.409845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.409845 (E_RNA) where: Base-Base interactions energy: -342.627 where: short stacking energy: -122.187 Base-Backbone interact. energy: 0.287 local terms energy: -162.069710 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.208 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: 286 Temperature: 1.050000 Total energy: -441.423129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.423129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.423129 (E_RNA) where: Base-Base interactions energy: -288.502 where: short stacking energy: -126.021 Base-Backbone interact. energy: 3.955 local terms energy: -156.875908 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -416.197629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.197629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.197629 (E_RNA) where: Base-Base interactions energy: -265.228 where: short stacking energy: -120.527 Base-Backbone interact. energy: -0.307 local terms energy: -150.662948 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -32.548 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -417.955770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.955770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.955770 (E_RNA) where: Base-Base interactions energy: -267.538 where: short stacking energy: -102.380 Base-Backbone interact. energy: -0.768 local terms energy: -149.649560 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -331.051248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.051248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.051248 (E_RNA) where: Base-Base interactions energy: -202.976 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.035 local terms energy: -128.039660 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -336.444991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.444991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.444991 (E_RNA) where: Base-Base interactions energy: -210.383 where: short stacking energy: -86.353 Base-Backbone interact. energy: -0.524 local terms energy: -125.537793 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -21.826 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -268.923834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.923834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.923834 (E_RNA) where: Base-Base interactions energy: -159.129 where: short stacking energy: -78.891 Base-Backbone interact. energy: -0.433 local terms energy: -109.362135 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -264.337690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.337690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.337690 (E_RNA) where: Base-Base interactions energy: -157.144 where: short stacking energy: -65.655 Base-Backbone interact. energy: 0.117 local terms energy: -107.310968 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -17.185 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -536.517160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.517160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.517160 (E_RNA) where: Base-Base interactions energy: -354.784 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.361 local terms energy: -181.371902 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -510.860423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.860423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.860423 (E_RNA) where: Base-Base interactions energy: -338.532 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.669 local terms energy: -171.659373 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -500.518060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.518060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.518060 (E_RNA) where: Base-Base interactions energy: -325.314 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.079 local terms energy: -175.125657 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -56.203 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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -442.321931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.321931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.321931 (E_RNA) where: Base-Base interactions energy: -283.153 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.336 local terms energy: -158.833256 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -420.448299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.448299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.448299 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -126.231 Base-Backbone interact. energy: -1.572 local terms energy: -153.885014 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -414.532975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.532975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.532975 (E_RNA) where: Base-Base interactions energy: -260.309 where: short stacking energy: -122.358 Base-Backbone interact. energy: -1.341 local terms energy: -152.883508 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -331.010849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.010849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.010849 (E_RNA) where: Base-Base interactions energy: -201.279 where: short stacking energy: -91.151 Base-Backbone interact. energy: -0.643 local terms energy: -129.088512 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -336.741897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.741897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.741897 (E_RNA) where: Base-Base interactions energy: -211.102 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.396 local terms energy: -125.243433 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -19.367 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: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -274.254358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.254358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.254358 (E_RNA) where: Base-Base interactions energy: -169.363 where: short stacking energy: -87.705 Base-Backbone interact. energy: 2.726 local terms energy: -107.618227 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -15.066 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: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -267.491297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.491297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.491297 (E_RNA) where: Base-Base interactions energy: -155.865 where: short stacking energy: -67.523 Base-Backbone interact. energy: -0.922 local terms energy: -110.704139 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -9.466 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -539.088193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.088193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.088193 (E_RNA) where: Base-Base interactions energy: -360.229 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.320 local terms energy: -178.538447 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -518.055033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.055033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.055033 (E_RNA) where: Base-Base interactions energy: -337.210 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.011 local terms energy: -180.833927 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -47.151 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: 288 Temperature: 1.000000 Total energy: -499.762579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.762579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.762579 (E_RNA) where: Base-Base interactions energy: -326.608 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.488 local terms energy: -172.666845 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -439.887922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.887922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.887922 (E_RNA) where: Base-Base interactions energy: -275.423 where: short stacking energy: -127.976 Base-Backbone interact. energy: -0.871 local terms energy: -163.594060 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -445.976796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.976796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.976796 (E_RNA) where: Base-Base interactions energy: -306.214 where: short stacking energy: -130.946 Base-Backbone interact. energy: -0.187 local terms energy: -139.575209 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -31.383 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: 288 Temperature: 1.150000 Total energy: -413.147585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.147585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.147585 (E_RNA) where: Base-Base interactions energy: -262.773 where: short stacking energy: -119.593 Base-Backbone interact. energy: -0.231 local terms energy: -150.143398 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -33.993 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: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -349.222640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.222640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.222640 (E_RNA) where: Base-Base interactions energy: -213.793 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.458 local terms energy: -134.971725 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -325.162913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.162913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.162913 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -98.732 Base-Backbone interact. energy: -0.754 local terms energy: -126.538507 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -25.177 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -294.723328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.723328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.723328 (E_RNA) where: Base-Base interactions energy: -179.659 where: short stacking energy: -82.983 Base-Backbone interact. energy: 0.213 local terms energy: -115.276701 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -262.004360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.004360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.004360 (E_RNA) where: Base-Base interactions energy: -160.372 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.468 local terms energy: -101.164205 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -531.087693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.087693 (E_RNA) where: Base-Base interactions energy: -347.852 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.559 local terms energy: -182.676047 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -528.456239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.456239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.456239 (E_RNA) where: Base-Base interactions energy: -346.076 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.487 local terms energy: -181.892690 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -493.557035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.557035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.557035 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -143.091 Base-Backbone interact. energy: -0.610 local terms energy: -165.699458 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -426.368769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.368769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.368769 (E_RNA) where: Base-Base interactions energy: -271.382 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.900 local terms energy: -154.087428 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -404.607379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.607379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.607379 (E_RNA) where: Base-Base interactions energy: -262.168 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.588 local terms energy: -141.851341 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -26.761 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -409.095085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.095085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.095085 (E_RNA) where: Base-Base interactions energy: -264.146 where: short stacking energy: -120.639 Base-Backbone interact. energy: 0.444 local terms energy: -145.392931 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -356.887161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.887161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.887161 (E_RNA) where: Base-Base interactions energy: -219.983 where: short stacking energy: -98.092 Base-Backbone interact. energy: -1.628 local terms energy: -135.276107 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -28.765 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -290.146391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.146391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.146391 (E_RNA) where: Base-Base interactions energy: -166.108 where: short stacking energy: -88.040 Base-Backbone interact. energy: -0.845 local terms energy: -123.193493 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -12.443 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -297.193303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.193303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.193303 (E_RNA) where: Base-Base interactions energy: -167.560 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.239 local terms energy: -129.394368 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -277.129362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.129362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.129362 (E_RNA) where: Base-Base interactions energy: -151.816 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.847 local terms energy: -124.466838 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -532.762405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.762405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762405 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.766 local terms energy: -173.120352 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -47.275 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -518.587502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.587502 (E_RNA) where: Base-Base interactions energy: -340.076 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.117 local terms energy: -178.395041 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -55.601 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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -494.274171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.274171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.274171 (E_RNA) where: Base-Base interactions energy: -321.289 where: short stacking energy: -149.724 Base-Backbone interact. energy: 0.840 local terms energy: -173.825011 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -428.836831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.836831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.836831 (E_RNA) where: Base-Base interactions energy: -269.898 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.114 local terms energy: -158.824618 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -31.311 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -425.853431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.853431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.853431 (E_RNA) where: Base-Base interactions energy: -276.488 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.633 local terms energy: -148.732314 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -32.491 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -403.161942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.161942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.161942 (E_RNA) where: Base-Base interactions energy: -257.663 where: short stacking energy: -112.406 Base-Backbone interact. energy: -0.652 local terms energy: -144.846308 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -30.013 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: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -332.133327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.133327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.133327 (E_RNA) where: Base-Base interactions energy: -209.348 where: short stacking energy: -80.609 Base-Backbone interact. energy: -0.603 local terms energy: -122.181956 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -17.815 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -347.748996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.748996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.748996 (E_RNA) where: Base-Base interactions energy: -217.560 where: short stacking energy: -88.801 Base-Backbone interact. energy: -0.521 local terms energy: -129.667958 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -19.210 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: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -268.246639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.246639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.246639 (E_RNA) where: Base-Base interactions energy: -160.771 where: short stacking energy: -79.416 Base-Backbone interact. energy: -0.138 local terms energy: -107.337702 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -273.804678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.804678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.804678 (E_RNA) where: Base-Base interactions energy: -151.135 where: short stacking energy: -73.193 Base-Backbone interact. energy: -0.344 local terms energy: -122.325596 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -525.488473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.488473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.488473 (E_RNA) where: Base-Base interactions energy: -350.074 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.696 local terms energy: -174.718864 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -506.069699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.069699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.069699 (E_RNA) where: Base-Base interactions energy: -331.309 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.346 local terms energy: -174.415377 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -511.514335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.514335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.514335 (E_RNA) where: Base-Base interactions energy: -333.655 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.049 local terms energy: -177.809937 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -432.679536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.679536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.679536 (E_RNA) where: Base-Base interactions energy: -281.748 where: short stacking energy: -126.081 Base-Backbone interact. energy: 0.616 local terms energy: -151.547593 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -32.206 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -424.481685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.481685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.481685 (E_RNA) where: Base-Base interactions energy: -269.240 where: short stacking energy: -118.638 Base-Backbone interact. energy: -0.222 local terms energy: -155.019924 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -35.855 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -415.909671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.909671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.909671 (E_RNA) where: Base-Base interactions energy: -271.114 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.228 local terms energy: -144.567425 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -37.817 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: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -334.461429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.461429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.461429 (E_RNA) where: Base-Base interactions energy: -208.587 where: short stacking energy: -96.898 Base-Backbone interact. energy: 0.994 local terms energy: -126.869210 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -280.359682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.359682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.359682 (E_RNA) where: Base-Base interactions energy: -164.691 where: short stacking energy: -78.933 Base-Backbone interact. energy: 0.381 local terms energy: -116.049673 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -12.187 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -289.287978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.287978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.287978 (E_RNA) where: Base-Base interactions energy: -174.205 where: short stacking energy: -75.068 Base-Backbone interact. energy: -0.179 local terms energy: -114.904260 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -268.369639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.369639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.369639 (E_RNA) where: Base-Base interactions energy: -147.527 where: short stacking energy: -71.412 Base-Backbone interact. energy: 0.542 local terms energy: -121.385206 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -527.456559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.456559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456559 (E_RNA) where: Base-Base interactions energy: -355.617 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.515 local terms energy: -171.324555 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -43.995 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -523.169429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.169429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.169429 (E_RNA) where: Base-Base interactions energy: -339.044 where: short stacking energy: -155.876 Base-Backbone interact. energy: -1.075 local terms energy: -183.049895 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -46.170 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: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -515.141695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.141695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.141695 (E_RNA) where: Base-Base interactions energy: -330.195 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.412 local terms energy: -184.535440 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -450.704489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.704489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.704489 (E_RNA) where: Base-Base interactions energy: -293.347 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.107 local terms energy: -157.250595 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -427.725860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.725860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.725860 (E_RNA) where: Base-Base interactions energy: -276.196 where: short stacking energy: -130.757 Base-Backbone interact. energy: -0.627 local terms energy: -150.903097 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -35.007 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -407.693205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.693205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.693205 (E_RNA) where: Base-Base interactions energy: -261.320 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.108 local terms energy: -146.265997 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -31.736 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: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -342.744517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.744517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.744517 (E_RNA) where: Base-Base interactions energy: -208.136 where: short stacking energy: -95.819 Base-Backbone interact. energy: -1.176 local terms energy: -133.432060 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -296.681169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.681169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.681169 (E_RNA) where: Base-Base interactions energy: -181.430 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.297 local terms energy: -114.954463 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -17.590 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: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -274.675505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.675505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.675505 (E_RNA) where: Base-Base interactions energy: -157.470 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.142 local terms energy: -117.063443 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -12.927 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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -270.435792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.435792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.435792 (E_RNA) where: Base-Base interactions energy: -156.115 where: short stacking energy: -77.093 Base-Backbone interact. energy: -1.479 local terms energy: -112.841445 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -528.739885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.739885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.739885 (E_RNA) where: Base-Base interactions energy: -347.998 where: short stacking energy: -154.000 Base-Backbone interact. energy: -1.376 local terms energy: -179.365591 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -501.895927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.895927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.895927 (E_RNA) where: Base-Base interactions energy: -331.357 where: short stacking energy: -140.592 Base-Backbone interact. energy: 0.905 local terms energy: -171.443164 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -521.792079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.792079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.792079 (E_RNA) where: Base-Base interactions energy: -334.247 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.173 local terms energy: -187.372475 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -53.262 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: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -439.282000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.282000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.282000 (E_RNA) where: Base-Base interactions energy: -291.419 where: short stacking energy: -130.218 Base-Backbone interact. energy: -1.086 local terms energy: -146.776492 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -36.015 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: 293 Temperature: 1.100000 Total energy: -410.983920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.983920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.983920 (E_RNA) where: Base-Base interactions energy: -262.138 where: short stacking energy: -119.009 Base-Backbone interact. energy: 0.595 local terms energy: -149.440556 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -27.981 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: 293 Temperature: 1.150000 Total energy: -399.854191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.854191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.854191 (E_RNA) where: Base-Base interactions energy: -256.803 where: short stacking energy: -112.793 Base-Backbone interact. energy: 0.004 local terms energy: -143.055357 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -310.257101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.257101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.257101 (E_RNA) where: Base-Base interactions energy: -165.538 where: short stacking energy: -81.982 Base-Backbone interact. energy: -0.404 local terms energy: -144.314664 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -20.953 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -298.594974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.594974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.594974 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -92.165 Base-Backbone interact. energy: -0.622 local terms energy: -133.706959 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -14.505 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -280.816731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.816731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.816731 (E_RNA) where: Base-Base interactions energy: -166.276 where: short stacking energy: -84.170 Base-Backbone interact. energy: -0.298 local terms energy: -114.242711 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -302.442272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.442272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.442272 (E_RNA) where: Base-Base interactions energy: -192.222 where: short stacking energy: -86.132 Base-Backbone interact. energy: -0.548 local terms energy: -109.672715 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -533.946278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.946278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.946278 (E_RNA) where: Base-Base interactions energy: -363.189 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.028 local terms energy: -170.729429 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -520.700459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.700459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.700459 (E_RNA) where: Base-Base interactions energy: -343.037 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.349 local terms energy: -177.314524 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -505.626360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.626360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.626360 (E_RNA) where: Base-Base interactions energy: -331.765 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.288 local terms energy: -173.573280 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -52.698 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: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -433.713339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.713339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.713339 (E_RNA) where: Base-Base interactions energy: -266.033 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.329 local terms energy: -167.351377 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -40.402 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -421.591214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.591214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.591214 (E_RNA) where: Base-Base interactions energy: -286.540 where: short stacking energy: -130.776 Base-Backbone interact. energy: -0.476 local terms energy: -134.574495 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -36.974 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: 294 Temperature: 1.150000 Total energy: -400.877312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.877312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.877312 (E_RNA) where: Base-Base interactions energy: -260.760 where: short stacking energy: -121.026 Base-Backbone interact. energy: -0.264 local terms energy: -139.853404 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -368.955208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.955208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.955208 (E_RNA) where: Base-Base interactions energy: -223.335 where: short stacking energy: -86.301 Base-Backbone interact. energy: -0.463 local terms energy: -145.157466 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -349.667480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.667480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.667480 (E_RNA) where: Base-Base interactions energy: -213.083 where: short stacking energy: -99.503 Base-Backbone interact. energy: -0.876 local terms energy: -135.708059 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -319.781973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.781973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.781973 (E_RNA) where: Base-Base interactions energy: -200.455 where: short stacking energy: -93.781 Base-Backbone interact. energy: -0.432 local terms energy: -118.895738 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -272.378729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.378729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.378729 (E_RNA) where: Base-Base interactions energy: -146.863 where: short stacking energy: -65.149 Base-Backbone interact. energy: -0.394 local terms energy: -125.121683 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -529.292517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.292517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.292517 (E_RNA) where: Base-Base interactions energy: -347.955 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.062 local terms energy: -181.275921 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -521.674025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.674025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.674025 (E_RNA) where: Base-Base interactions energy: -344.658 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.139 local terms energy: -176.877052 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -501.428649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.428649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.428649 (E_RNA) where: Base-Base interactions energy: -335.607 where: short stacking energy: -142.052 Base-Backbone interact. energy: -1.141 local terms energy: -164.681053 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -40.082 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -433.302569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.302569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.302569 (E_RNA) where: Base-Base interactions energy: -284.070 where: short stacking energy: -127.469 Base-Backbone interact. energy: 0.199 local terms energy: -149.431690 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -447.623007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.623007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.623007 (E_RNA) where: Base-Base interactions energy: -282.721 where: short stacking energy: -130.465 Base-Backbone interact. energy: -0.388 local terms energy: -164.514016 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -39.139 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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -412.388392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.388392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.388392 (E_RNA) where: Base-Base interactions energy: -267.806 where: short stacking energy: -121.814 Base-Backbone interact. energy: 0.015 local terms energy: -144.597805 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -365.025083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.025083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.025083 (E_RNA) where: Base-Base interactions energy: -234.182 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.614 local terms energy: -130.228507 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -316.194274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.194274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.194274 (E_RNA) where: Base-Base interactions energy: -210.791 where: short stacking energy: -107.625 Base-Backbone interact. energy: -0.369 local terms energy: -105.034546 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -294.655511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.655511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.655511 (E_RNA) where: Base-Base interactions energy: -179.900 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.358 local terms energy: -114.396660 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -10.099 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -270.204866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.204866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.204866 (E_RNA) where: Base-Base interactions energy: -163.961 where: short stacking energy: -82.805 Base-Backbone interact. energy: -0.178 local terms energy: -106.065924 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -538.925898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.925898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.925898 (E_RNA) where: Base-Base interactions energy: -342.697 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.686 local terms energy: -195.543270 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -57.907 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: 296 Temperature: 0.950000 Total energy: -520.156694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.156694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.156694 (E_RNA) where: Base-Base interactions energy: -357.512 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.500 local terms energy: -162.144964 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -486.714515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.714515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.714515 (E_RNA) where: Base-Base interactions energy: -321.236 where: short stacking energy: -144.660 Base-Backbone interact. energy: 0.662 local terms energy: -166.140637 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -439.957231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.957231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.957231 (E_RNA) where: Base-Base interactions energy: -284.898 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.828 local terms energy: -154.231575 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -422.295229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.295229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.295229 (E_RNA) where: Base-Base interactions energy: -264.285 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.105 local terms energy: -157.904688 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -34.808 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: 296 Temperature: 1.150000 Total energy: -401.037843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.037843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.037843 (E_RNA) where: Base-Base interactions energy: -270.465 where: short stacking energy: -124.476 Base-Backbone interact. energy: -1.166 local terms energy: -129.406031 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -357.903339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.903339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.903339 (E_RNA) where: Base-Base interactions energy: -223.000 where: short stacking energy: -98.578 Base-Backbone interact. energy: -0.068 local terms energy: -134.835375 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -319.065358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.065358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.065358 (E_RNA) where: Base-Base interactions energy: -194.071 where: short stacking energy: -81.691 Base-Backbone interact. energy: -0.179 local terms energy: -124.815435 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -269.692477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.692477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.692477 (E_RNA) where: Base-Base interactions energy: -151.036 where: short stacking energy: -71.337 Base-Backbone interact. energy: 0.549 local terms energy: -119.204767 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -287.548803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.548803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.548803 (E_RNA) where: Base-Base interactions energy: -179.434 where: short stacking energy: -79.206 Base-Backbone interact. energy: -1.580 local terms energy: -106.534939 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -543.640637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.640637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640637 (E_RNA) where: Base-Base interactions energy: -342.841 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.248 local terms energy: -200.552429 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -55.757 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: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -482.300594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.300594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.300594 (E_RNA) where: Base-Base interactions energy: -315.821 where: short stacking energy: -142.729 Base-Backbone interact. energy: -2.666 local terms energy: -163.813899 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -498.641706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.641706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.641706 (E_RNA) where: Base-Base interactions energy: -334.198 where: short stacking energy: -143.110 Base-Backbone interact. energy: 0.236 local terms energy: -164.679381 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -450.202945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.202945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.202945 (E_RNA) where: Base-Base interactions energy: -282.255 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.278 local terms energy: -167.669391 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -412.327338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.327338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.327338 (E_RNA) where: Base-Base interactions energy: -253.784 where: short stacking energy: -110.172 Base-Backbone interact. energy: -0.832 local terms energy: -157.710909 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -424.873316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.873316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.873316 (E_RNA) where: Base-Base interactions energy: -272.814 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.842 local terms energy: -151.216584 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -353.783282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.783282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.783282 (E_RNA) where: Base-Base interactions energy: -216.445 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.281 local terms energy: -137.057387 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -297.199753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.199753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.199753 (E_RNA) where: Base-Base interactions energy: -177.091 where: short stacking energy: -89.377 Base-Backbone interact. energy: -0.096 local terms energy: -120.012080 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -12.350 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -310.531422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.531422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.531422 (E_RNA) where: Base-Base interactions energy: -188.705 where: short stacking energy: -89.095 Base-Backbone interact. energy: -0.420 local terms energy: -121.406712 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -22.494 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -265.865304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.865304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.865304 (E_RNA) where: Base-Base interactions energy: -150.268 where: short stacking energy: -70.160 Base-Backbone interact. energy: -1.166 local terms energy: -114.431964 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -547.462193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.462193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.462193 (E_RNA) where: Base-Base interactions energy: -359.031 where: short stacking energy: -188.393 Base-Backbone interact. energy: -0.011 local terms energy: -188.420037 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -56.141 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -516.046337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.046337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046337 (E_RNA) where: Base-Base interactions energy: -333.849 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.882 local terms energy: -181.315281 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -462.414274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.414274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.414274 (E_RNA) where: Base-Base interactions energy: -294.739 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.550 local terms energy: -167.125631 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -512.398339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.398339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.398339 (E_RNA) where: Base-Base interactions energy: -342.351 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.659 local terms energy: -169.387494 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -402.184780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.184780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.184780 (E_RNA) where: Base-Base interactions energy: -261.709 where: short stacking energy: -119.889 Base-Backbone interact. energy: -0.460 local terms energy: -140.015357 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -20.445 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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -402.045269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.045269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.045269 (E_RNA) where: Base-Base interactions energy: -271.500 where: short stacking energy: -114.022 Base-Backbone interact. energy: -1.183 local terms energy: -129.362245 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -297.165890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.165890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.165890 (E_RNA) where: Base-Base interactions energy: -179.524 where: short stacking energy: -81.944 Base-Backbone interact. energy: -0.463 local terms energy: -117.179059 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -354.764134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.764134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.764134 (E_RNA) where: Base-Base interactions energy: -220.999 where: short stacking energy: -98.171 Base-Backbone interact. energy: -0.253 local terms energy: -133.512078 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -282.045327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.045327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.045327 (E_RNA) where: Base-Base interactions energy: -157.086 where: short stacking energy: -72.873 Base-Backbone interact. energy: 0.146 local terms energy: -125.104994 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -281.772189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.772189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.772189 (E_RNA) where: Base-Base interactions energy: -159.298 where: short stacking energy: -76.829 Base-Backbone interact. energy: 0.040 local terms energy: -122.513850 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -539.391534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.391534 (E_RNA) where: Base-Base interactions energy: -353.481 where: short stacking energy: -173.285 Base-Backbone interact. energy: 0.028 local terms energy: -185.938150 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -57.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -518.312350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.312350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.312350 (E_RNA) where: Base-Base interactions energy: -328.401 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.892 local terms energy: -189.019164 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -451.974615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.974615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.974615 (E_RNA) where: Base-Base interactions energy: -280.465 where: short stacking energy: -111.230 Base-Backbone interact. energy: 0.662 local terms energy: -172.171758 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -494.093094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.093094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.093094 (E_RNA) where: Base-Base interactions energy: -324.989 where: short stacking energy: -141.680 Base-Backbone interact. energy: -1.412 local terms energy: -167.692114 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -414.232687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.232687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.232687 (E_RNA) where: Base-Base interactions energy: -269.504 where: short stacking energy: -116.892 Base-Backbone interact. energy: -0.472 local terms energy: -144.257492 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -408.950386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.950386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.950386 (E_RNA) where: Base-Base interactions energy: -266.328 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.272 local terms energy: -142.349770 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -298.708171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.708171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.708171 (E_RNA) where: Base-Base interactions energy: -157.988 where: short stacking energy: -84.802 Base-Backbone interact. energy: -0.462 local terms energy: -140.257389 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -13.130 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: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -362.115484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.115484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.115484 (E_RNA) where: Base-Base interactions energy: -233.065 where: short stacking energy: -98.862 Base-Backbone interact. energy: 0.451 local terms energy: -129.501741 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -21.778 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -289.969804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.969804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.969804 (E_RNA) where: Base-Base interactions energy: -158.400 where: short stacking energy: -83.990 Base-Backbone interact. energy: 0.248 local terms energy: -131.818232 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -274.453405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.453405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.453405 (E_RNA) where: Base-Base interactions energy: -167.804 where: short stacking energy: -65.140 Base-Backbone interact. energy: -0.745 local terms energy: -105.905043 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -528.258362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.258362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.258362 (E_RNA) where: Base-Base interactions energy: -349.266 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.500 local terms energy: -178.492258 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -524.213469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.213469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.213469 (E_RNA) where: Base-Base interactions energy: -333.019 where: short stacking energy: -176.085 Base-Backbone interact. energy: 0.079 local terms energy: -191.273274 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -499.899558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.899558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.899558 (E_RNA) where: Base-Base interactions energy: -329.875 where: short stacking energy: -148.594 Base-Backbone interact. energy: 0.377 local terms energy: -170.401634 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -426.713097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.713097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.713097 (E_RNA) where: Base-Base interactions energy: -275.705 where: short stacking energy: -132.574 Base-Backbone interact. energy: -0.867 local terms energy: -150.140398 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -402.366270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.366270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.366270 (E_RNA) where: Base-Base interactions energy: -254.029 where: short stacking energy: -118.000 Base-Backbone interact. energy: -0.268 local terms energy: -148.069631 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -32.505 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: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -407.838179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.838179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.838179 (E_RNA) where: Base-Base interactions energy: -267.634 where: short stacking energy: -110.939 Base-Backbone interact. energy: -1.080 local terms energy: -139.123953 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -26.243 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -364.127898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.127898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.127898 (E_RNA) where: Base-Base interactions energy: -233.295 where: short stacking energy: -111.468 Base-Backbone interact. energy: -0.342 local terms energy: -130.490498 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -308.541905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.541905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.541905 (E_RNA) where: Base-Base interactions energy: -194.433 where: short stacking energy: -95.503 Base-Backbone interact. energy: -0.057 local terms energy: -114.052255 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -16.219 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -291.902153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.902153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.902153 (E_RNA) where: Base-Base interactions energy: -169.747 where: short stacking energy: -80.471 Base-Backbone interact. energy: -0.880 local terms energy: -121.275334 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -258.356557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.356557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.356557 (E_RNA) where: Base-Base interactions energy: -142.014 where: short stacking energy: -55.325 Base-Backbone interact. energy: -0.403 local terms energy: -115.939202 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -9.470 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: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -529.656964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.656964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.656964 (E_RNA) where: Base-Base interactions energy: -356.837 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.391 local terms energy: -172.428635 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -525.689403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.689403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.689403 (E_RNA) where: Base-Base interactions energy: -330.300 where: short stacking energy: -175.728 Base-Backbone interact. energy: -0.011 local terms energy: -195.378457 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -503.817457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.817457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.817457 (E_RNA) where: Base-Base interactions energy: -342.330 where: short stacking energy: -154.062 Base-Backbone interact. energy: 0.050 local terms energy: -161.536929 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -407.478754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.478754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.478754 (E_RNA) where: Base-Base interactions energy: -254.067 where: short stacking energy: -110.494 Base-Backbone interact. energy: -2.236 local terms energy: -151.176141 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -446.197131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.197131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.197131 (E_RNA) where: Base-Base interactions energy: -287.600 where: short stacking energy: -133.985 Base-Backbone interact. energy: -0.916 local terms energy: -157.681007 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -371.597796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.597796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.597796 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -106.320 Base-Backbone interact. energy: 1.082 local terms energy: -146.205054 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -28.199 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -385.955878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.955878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.955878 (E_RNA) where: Base-Base interactions energy: -247.626 where: short stacking energy: -99.399 Base-Backbone interact. energy: -1.838 local terms energy: -136.491552 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -20.109 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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -286.493969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.493969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.493969 (E_RNA) where: Base-Base interactions energy: -174.346 where: short stacking energy: -80.866 Base-Backbone interact. energy: 0.580 local terms energy: -112.728234 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -10.412 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: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -298.616582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.616582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.616582 (E_RNA) where: Base-Base interactions energy: -178.645 where: short stacking energy: -87.515 Base-Backbone interact. energy: -0.187 local terms energy: -119.784337 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -268.359689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.359689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.359689 (E_RNA) where: Base-Base interactions energy: -149.696 where: short stacking energy: -61.108 Base-Backbone interact. energy: 5.354 local terms energy: -124.017547 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -537.208317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.208317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.208317 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.252 local terms energy: -182.046434 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -529.607707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.607707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.607707 (E_RNA) where: Base-Base interactions energy: -343.578 where: short stacking energy: -178.780 Base-Backbone interact. energy: -0.023 local terms energy: -186.007021 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -55.055 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -507.305809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.305809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.305809 (E_RNA) where: Base-Base interactions energy: -338.476 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.233 local terms energy: -168.597300 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -50.435 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -429.262874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.262874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.262874 (E_RNA) where: Base-Base interactions energy: -288.585 where: short stacking energy: -126.324 Base-Backbone interact. energy: 0.288 local terms energy: -140.965274 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -27.402 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -421.137863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.137863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.137863 (E_RNA) where: Base-Base interactions energy: -270.532 where: short stacking energy: -122.873 Base-Backbone interact. energy: 1.491 local terms energy: -152.096843 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -34.307 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -370.250205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.250205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.250205 (E_RNA) where: Base-Base interactions energy: -238.700 where: short stacking energy: -106.479 Base-Backbone interact. energy: -0.975 local terms energy: -130.575533 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -387.976426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.976426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.976426 (E_RNA) where: Base-Base interactions energy: -249.065 where: short stacking energy: -117.233 Base-Backbone interact. energy: -1.083 local terms energy: -137.828189 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -296.722136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.722136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.722136 (E_RNA) where: Base-Base interactions energy: -168.895 where: short stacking energy: -77.509 Base-Backbone interact. energy: -0.786 local terms energy: -127.040870 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -280.652445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.652445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.652445 (E_RNA) where: Base-Base interactions energy: -164.264 where: short stacking energy: -81.151 Base-Backbone interact. energy: -0.316 local terms energy: -116.072991 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -10.430 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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -266.452300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.452300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.452300 (E_RNA) where: Base-Base interactions energy: -139.771 where: short stacking energy: -52.001 Base-Backbone interact. energy: -0.995 local terms energy: -125.686054 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -518.545365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.545365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.545365 (E_RNA) where: Base-Base interactions energy: -347.014 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.615 local terms energy: -170.916765 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -523.571210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.571210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.571210 (E_RNA) where: Base-Base interactions energy: -345.046 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.132 local terms energy: -178.392936 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -515.915996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.915996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.915996 (E_RNA) where: Base-Base interactions energy: -341.290 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.432 local terms energy: -174.193870 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -49.480 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: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -423.927432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.927432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.927432 (E_RNA) where: Base-Base interactions energy: -280.357 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.884 local terms energy: -142.686134 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -418.173112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.173112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.173112 (E_RNA) where: Base-Base interactions energy: -290.263 where: short stacking energy: -119.123 Base-Backbone interact. energy: -1.001 local terms energy: -126.909063 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -408.381261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.381261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.381261 (E_RNA) where: Base-Base interactions energy: -267.084 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.549 local terms energy: -140.748095 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -374.578354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.578354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.578354 (E_RNA) where: Base-Base interactions energy: -224.364 where: short stacking energy: -111.696 Base-Backbone interact. energy: -0.076 local terms energy: -150.139091 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -300.731657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.731657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.731657 (E_RNA) where: Base-Base interactions energy: -173.712 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.267 local terms energy: -126.752333 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -18.258 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -287.321671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.321671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.321671 (E_RNA) where: Base-Base interactions energy: -166.568 where: short stacking energy: -80.398 Base-Backbone interact. energy: -0.756 local terms energy: -119.998361 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -12.249 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -286.764884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.764884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.764884 (E_RNA) where: Base-Base interactions energy: -156.480 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.228 local terms energy: -130.057329 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -535.917170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.917170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.917170 (E_RNA) where: Base-Base interactions energy: -350.500 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.676 local terms energy: -184.741553 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -58.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -505.002130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.002130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.002130 (E_RNA) where: Base-Base interactions energy: -335.296 where: short stacking energy: -147.880 Base-Backbone interact. energy: -1.169 local terms energy: -168.537104 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -512.386985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.386985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.386985 (E_RNA) where: Base-Base interactions energy: -338.308 where: short stacking energy: -150.874 Base-Backbone interact. energy: -0.062 local terms energy: -174.017179 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -422.352531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.352531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.352531 (E_RNA) where: Base-Base interactions energy: -277.177 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.858 local terms energy: -144.317286 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -407.582706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.582706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.582706 (E_RNA) where: Base-Base interactions energy: -261.866 where: short stacking energy: -107.596 Base-Backbone interact. energy: -1.516 local terms energy: -144.200805 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -394.645204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.645204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.645204 (E_RNA) where: Base-Base interactions energy: -257.100 where: short stacking energy: -112.104 Base-Backbone interact. energy: 1.922 local terms energy: -139.467252 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -307.755655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.755655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.755655 (E_RNA) where: Base-Base interactions energy: -178.141 where: short stacking energy: -78.479 Base-Backbone interact. energy: -0.338 local terms energy: -129.276237 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -365.786892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.786892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.786892 (E_RNA) where: Base-Base interactions energy: -221.929 where: short stacking energy: -104.953 Base-Backbone interact. energy: -0.227 local terms energy: -143.631558 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -31.388 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -287.008944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.008944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.008944 (E_RNA) where: Base-Base interactions energy: -159.996 where: short stacking energy: -72.206 Base-Backbone interact. energy: 1.320 local terms energy: -128.333339 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -16.814 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: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -278.365575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.365575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.365575 (E_RNA) where: Base-Base interactions energy: -163.519 where: short stacking energy: -82.744 Base-Backbone interact. energy: -0.771 local terms energy: -114.075035 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -535.804657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.804657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.804657 (E_RNA) where: Base-Base interactions energy: -348.333 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.437 local terms energy: -187.034998 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -521.314332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.314332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314332 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.578 local terms energy: -167.584018 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -514.435070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.435070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435070 (E_RNA) where: Base-Base interactions energy: -345.542 where: short stacking energy: -150.939 Base-Backbone interact. energy: 0.067 local terms energy: -168.960308 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -444.295499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.295499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.295499 (E_RNA) where: Base-Base interactions energy: -285.242 where: short stacking energy: -126.749 Base-Backbone interact. energy: -1.522 local terms energy: -157.531871 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -420.626446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.626446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.626446 (E_RNA) where: Base-Base interactions energy: -279.380 where: short stacking energy: -117.277 Base-Backbone interact. energy: 0.988 local terms energy: -142.234822 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -327.818525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.818525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.818525 (E_RNA) where: Base-Base interactions energy: -195.815 where: short stacking energy: -95.162 Base-Backbone interact. energy: -0.211 local terms energy: -131.792293 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -421.177766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.177766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.177766 (E_RNA) where: Base-Base interactions energy: -273.545 where: short stacking energy: -121.473 Base-Backbone interact. energy: -1.892 local terms energy: -145.741326 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -341.613777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.613777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.613777 (E_RNA) where: Base-Base interactions energy: -218.855 where: short stacking energy: -103.988 Base-Backbone interact. energy: -0.949 local terms energy: -121.809472 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -262.093148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.093148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.093148 (E_RNA) where: Base-Base interactions energy: -159.443 where: short stacking energy: -70.848 Base-Backbone interact. energy: 3.738 local terms energy: -106.387923 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -278.892198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.892198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.892198 (E_RNA) where: Base-Base interactions energy: -161.876 where: short stacking energy: -82.333 Base-Backbone interact. energy: -1.202 local terms energy: -115.814569 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -18.879 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: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -532.911856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.911856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.911856 (E_RNA) where: Base-Base interactions energy: -334.312 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.001 local terms energy: -198.598913 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -515.408943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.408943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.408943 (E_RNA) where: Base-Base interactions energy: -341.296 where: short stacking energy: -146.964 Base-Backbone interact. energy: -1.160 local terms energy: -172.952656 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -513.368177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.368177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.368177 (E_RNA) where: Base-Base interactions energy: -344.463 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.821 local terms energy: -168.084848 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -44.412 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -425.458187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.458187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.458187 (E_RNA) where: Base-Base interactions energy: -276.460 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.198 local terms energy: -148.799821 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -33.916 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: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -430.054586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.054586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.054586 (E_RNA) where: Base-Base interactions energy: -289.364 where: short stacking energy: -130.562 Base-Backbone interact. energy: 0.230 local terms energy: -140.921050 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -328.925895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.925895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.925895 (E_RNA) where: Base-Base interactions energy: -194.816 where: short stacking energy: -104.757 Base-Backbone interact. energy: -0.562 local terms energy: -133.547716 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -23.519 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -352.624780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.624780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.624780 (E_RNA) where: Base-Base interactions energy: -226.388 where: short stacking energy: -86.601 Base-Backbone interact. energy: -0.229 local terms energy: -126.007907 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -366.501036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.501036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.501036 (E_RNA) where: Base-Base interactions energy: -237.097 where: short stacking energy: -105.971 Base-Backbone interact. energy: -1.002 local terms energy: -128.402354 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -28.685 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -268.581813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.581813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.581813 (E_RNA) where: Base-Base interactions energy: -153.985 where: short stacking energy: -76.367 Base-Backbone interact. energy: -0.773 local terms energy: -113.823804 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -276.602810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.602810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.602810 (E_RNA) where: Base-Base interactions energy: -163.755 where: short stacking energy: -68.572 Base-Backbone interact. energy: 1.101 local terms energy: -113.948522 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -540.741642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.741642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.741642 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.084 local terms energy: -186.370777 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -512.102301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.102301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.102301 (E_RNA) where: Base-Base interactions energy: -345.329 where: short stacking energy: -151.604 Base-Backbone interact. energy: 0.509 local terms energy: -167.282693 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -506.957371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.957371 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.594 local terms energy: -172.425043 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -441.108291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.108291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.108291 (E_RNA) where: Base-Base interactions energy: -280.402 where: short stacking energy: -124.315 Base-Backbone interact. energy: -1.116 local terms energy: -159.590485 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -41.857 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -414.699088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.699088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.699088 (E_RNA) where: Base-Base interactions energy: -272.093 where: short stacking energy: -123.383 Base-Backbone interact. energy: -0.289 local terms energy: -142.317186 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -379.007882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.007882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.007882 (E_RNA) where: Base-Base interactions energy: -234.084 where: short stacking energy: -114.474 Base-Backbone interact. energy: 1.190 local terms energy: -146.113159 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -34.579 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -350.208139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.208139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.208139 (E_RNA) where: Base-Base interactions energy: -217.562 where: short stacking energy: -99.246 Base-Backbone interact. energy: -0.675 local terms energy: -131.971640 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -390.702567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.702567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.702567 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -120.311 Base-Backbone interact. energy: 1.492 local terms energy: -135.668847 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -275.879411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.879411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.879411 (E_RNA) where: Base-Base interactions energy: -162.471 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.467 local terms energy: -112.941102 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -10.739 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -254.661953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.661953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.661953 (E_RNA) where: Base-Base interactions energy: -149.346 where: short stacking energy: -66.029 Base-Backbone interact. energy: 0.564 local terms energy: -105.879472 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -7.718 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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -536.307758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.307758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.307758 (E_RNA) where: Base-Base interactions energy: -352.109 where: short stacking energy: -178.442 Base-Backbone interact. energy: -0.803 local terms energy: -183.395419 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -519.441659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.441659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.441659 (E_RNA) where: Base-Base interactions energy: -349.746 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.574 local terms energy: -169.121581 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -505.301415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.301415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.301415 (E_RNA) where: Base-Base interactions energy: -343.628 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.646 local terms energy: -161.027150 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -426.951442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.951442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.951442 (E_RNA) where: Base-Base interactions energy: -279.262 where: short stacking energy: -119.609 Base-Backbone interact. energy: -0.732 local terms energy: -146.956700 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -426.876534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.876534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.876534 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.145 local terms energy: -157.910539 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -37.738 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -368.313188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.313188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.313188 (E_RNA) where: Base-Base interactions energy: -231.977 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.464 local terms energy: -135.871656 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -401.766783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.766783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.766783 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.427 local terms energy: -140.460700 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -333.144339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.144339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.144339 (E_RNA) where: Base-Base interactions energy: -195.995 where: short stacking energy: -96.380 Base-Backbone interact. energy: 1.726 local terms energy: -138.874963 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -296.561255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.561255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.561255 (E_RNA) where: Base-Base interactions energy: -162.730 where: short stacking energy: -83.039 Base-Backbone interact. energy: 0.347 local terms energy: -134.178382 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.014 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -258.813752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.813752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.813752 (E_RNA) where: Base-Base interactions energy: -163.247 where: short stacking energy: -78.833 Base-Backbone interact. energy: -0.233 local terms energy: -95.333583 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -3.953 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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -536.271203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.271203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.271203 (E_RNA) where: Base-Base interactions energy: -345.455 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.369 local terms energy: -190.447640 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -515.129733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129733 (E_RNA) where: Base-Base interactions energy: -340.353 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.187 local terms energy: -174.589258 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -505.456313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.456313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.456313 (E_RNA) where: Base-Base interactions energy: -332.402 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.437 local terms energy: -172.616787 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -425.244734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.244734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.244734 (E_RNA) where: Base-Base interactions energy: -269.425 where: short stacking energy: -120.384 Base-Backbone interact. energy: -0.451 local terms energy: -155.368429 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -415.485455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.485455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.485455 (E_RNA) where: Base-Base interactions energy: -273.043 where: short stacking energy: -105.022 Base-Backbone interact. energy: -0.206 local terms energy: -142.236148 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -376.665304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.665304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.665304 (E_RNA) where: Base-Base interactions energy: -235.571 where: short stacking energy: -116.771 Base-Backbone interact. energy: 0.935 local terms energy: -142.029446 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -28.386 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -346.857648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.857648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.857648 (E_RNA) where: Base-Base interactions energy: -209.731 where: short stacking energy: -93.544 Base-Backbone interact. energy: 0.840 local terms energy: -137.966936 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -316.520946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.520946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.520946 (E_RNA) where: Base-Base interactions energy: -192.024 where: short stacking energy: -85.784 Base-Backbone interact. energy: -0.265 local terms energy: -124.231788 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -272.622351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.622351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.622351 (E_RNA) where: Base-Base interactions energy: -160.959 where: short stacking energy: -76.635 Base-Backbone interact. energy: -0.757 local terms energy: -110.907134 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -239.208195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.208195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.208195 (E_RNA) where: Base-Base interactions energy: -125.209 where: short stacking energy: -61.515 Base-Backbone interact. energy: 0.312 local terms energy: -114.311995 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -533.392014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.392014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.392014 (E_RNA) where: Base-Base interactions energy: -347.559 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.008 local terms energy: -185.825469 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -517.456820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.456820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.456820 (E_RNA) where: Base-Base interactions energy: -347.449 where: short stacking energy: -149.985 Base-Backbone interact. energy: -1.053 local terms energy: -168.954615 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -497.520520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.520520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.520520 (E_RNA) where: Base-Base interactions energy: -338.149 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.780 local terms energy: -158.591337 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -435.563190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.563190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.563190 (E_RNA) where: Base-Base interactions energy: -272.606 where: short stacking energy: -125.709 Base-Backbone interact. energy: -0.156 local terms energy: -162.800891 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -398.991868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.991868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.991868 (E_RNA) where: Base-Base interactions energy: -264.612 where: short stacking energy: -120.779 Base-Backbone interact. energy: -0.162 local terms energy: -134.218197 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -398.253885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.253885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.253885 (E_RNA) where: Base-Base interactions energy: -252.677 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.135 local terms energy: -145.442092 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -321.526887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.526887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.526887 (E_RNA) where: Base-Base interactions energy: -201.941 where: short stacking energy: -92.031 Base-Backbone interact. energy: -1.079 local terms energy: -118.507243 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -327.521311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.521311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.521311 (E_RNA) where: Base-Base interactions energy: -212.505 where: short stacking energy: -93.580 Base-Backbone interact. energy: 1.743 local terms energy: -116.759168 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -294.141724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.141724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.141724 (E_RNA) where: Base-Base interactions energy: -177.567 where: short stacking energy: -90.114 Base-Backbone interact. energy: 0.193 local terms energy: -116.767501 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -276.239521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.239521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.239521 (E_RNA) where: Base-Base interactions energy: -156.538 where: short stacking energy: -71.585 Base-Backbone interact. energy: -1.528 local terms energy: -118.173583 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -545.269549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.269549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.269549 (E_RNA) where: Base-Base interactions energy: -354.632 where: short stacking energy: -177.750 Base-Backbone interact. energy: -0.105 local terms energy: -190.532482 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -521.685621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.685621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.685621 (E_RNA) where: Base-Base interactions energy: -341.806 where: short stacking energy: -157.261 Base-Backbone interact. energy: 0.358 local terms energy: -180.237683 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -42.225 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -498.644169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.644169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.644169 (E_RNA) where: Base-Base interactions energy: -321.901 where: short stacking energy: -137.235 Base-Backbone interact. energy: -0.224 local terms energy: -176.520069 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -39.125 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -442.560483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.560483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.560483 (E_RNA) where: Base-Base interactions energy: -280.497 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.602 local terms energy: -161.461709 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -34.935 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -411.364653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.364653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.364653 (E_RNA) where: Base-Base interactions energy: -281.320 where: short stacking energy: -110.061 Base-Backbone interact. energy: 1.674 local terms energy: -131.718910 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -416.475018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.475018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.475018 (E_RNA) where: Base-Base interactions energy: -266.267 where: short stacking energy: -129.490 Base-Backbone interact. energy: 1.653 local terms energy: -151.861159 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -34.007 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -369.155879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.155879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.155879 (E_RNA) where: Base-Base interactions energy: -241.628 where: short stacking energy: -105.806 Base-Backbone interact. energy: 0.504 local terms energy: -128.032605 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -18.722 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: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -317.112322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.112322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.112322 (E_RNA) where: Base-Base interactions energy: -208.709 where: short stacking energy: -89.258 Base-Backbone interact. energy: -1.051 local terms energy: -107.351780 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -265.656130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.656130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.656130 (E_RNA) where: Base-Base interactions energy: -149.342 where: short stacking energy: -74.395 Base-Backbone interact. energy: -1.235 local terms energy: -115.079402 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -279.798050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.798050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.798050 (E_RNA) where: Base-Base interactions energy: -155.005 where: short stacking energy: -76.178 Base-Backbone interact. energy: 0.464 local terms energy: -125.257079 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -540.818732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.818732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.818732 (E_RNA) where: Base-Base interactions energy: -357.998 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.035 local terms energy: -182.785406 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -522.125810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.125810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.125810 (E_RNA) where: Base-Base interactions energy: -336.900 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.418 local terms energy: -184.808436 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -500.353747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.353747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.353747 (E_RNA) where: Base-Base interactions energy: -337.055 where: short stacking energy: -144.002 Base-Backbone interact. energy: -0.762 local terms energy: -162.536628 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -439.370496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.370496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.370496 (E_RNA) where: Base-Base interactions energy: -284.778 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.659 local terms energy: -153.933961 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -395.021041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.021041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.021041 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -114.091 Base-Backbone interact. energy: -0.148 local terms energy: -140.126603 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -418.828052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.828052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.828052 (E_RNA) where: Base-Base interactions energy: -282.447 where: short stacking energy: -119.953 Base-Backbone interact. energy: 0.132 local terms energy: -136.512371 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -342.542796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.542796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.542796 (E_RNA) where: Base-Base interactions energy: -208.672 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.959 local terms energy: -132.912042 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -349.118151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.118151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.118151 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -110.950 Base-Backbone interact. energy: -1.039 local terms energy: -126.689961 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -280.736808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.736808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.736808 (E_RNA) where: Base-Base interactions energy: -168.672 where: short stacking energy: -82.611 Base-Backbone interact. energy: 1.925 local terms energy: -113.989219 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -272.243375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.243375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.243375 (E_RNA) where: Base-Base interactions energy: -168.356 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.413 local terms energy: -103.473983 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -533.268684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.268684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.268684 (E_RNA) where: Base-Base interactions energy: -357.727 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.121 local terms energy: -175.420225 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -527.909578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.909578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909578 (E_RNA) where: Base-Base interactions energy: -342.609 where: short stacking energy: -170.329 Base-Backbone interact. energy: 0.021 local terms energy: -185.321155 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -490.474803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.474803 (E_RNA) where: Base-Base interactions energy: -335.186 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.154 local terms energy: -155.135500 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -40.338 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -410.115769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.115769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.115769 (E_RNA) where: Base-Base interactions energy: -259.546 where: short stacking energy: -115.409 Base-Backbone interact. energy: -1.563 local terms energy: -149.006417 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -23.100 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -422.009141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.009141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.009141 (E_RNA) where: Base-Base interactions energy: -274.791 where: short stacking energy: -122.337 Base-Backbone interact. energy: -0.760 local terms energy: -146.457392 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -32.307 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -392.590153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.590153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.590153 (E_RNA) where: Base-Base interactions energy: -255.779 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.713 local terms energy: -136.098193 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -29.670 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: 313 Temperature: 1.200000 Total energy: -349.628793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.628793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.628793 (E_RNA) where: Base-Base interactions energy: -221.355 where: short stacking energy: -95.954 Base-Backbone interact. energy: -0.822 local terms energy: -127.451713 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -19.327 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -335.857529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.857529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.857529 (E_RNA) where: Base-Base interactions energy: -205.944 where: short stacking energy: -95.951 Base-Backbone interact. energy: -0.854 local terms energy: -129.058671 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -26.876 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: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -275.332639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.332639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.332639 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -77.137 Base-Backbone interact. energy: 2.537 local terms energy: -118.451912 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -269.708549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.708549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.708549 (E_RNA) where: Base-Base interactions energy: -167.271 where: short stacking energy: -79.935 Base-Backbone interact. energy: -0.377 local terms energy: -102.059870 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -543.808865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.808865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.808865 (E_RNA) where: Base-Base interactions energy: -349.849 where: short stacking energy: -180.508 Base-Backbone interact. energy: -0.269 local terms energy: -193.690619 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -51.857 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -530.542286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.542286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.542286 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -160.539 Base-Backbone interact. energy: -1.175 local terms energy: -178.267797 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -513.149221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.149221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.149221 (E_RNA) where: Base-Base interactions energy: -344.841 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.961 local terms energy: -167.346653 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -405.210062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.210062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.210062 (E_RNA) where: Base-Base interactions energy: -251.083 where: short stacking energy: -108.127 Base-Backbone interact. energy: -1.388 local terms energy: -152.739694 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -416.901643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.901643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.901643 (E_RNA) where: Base-Base interactions energy: -274.463 where: short stacking energy: -113.891 Base-Backbone interact. energy: 1.394 local terms energy: -143.832174 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -418.073560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.073560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.073560 (E_RNA) where: Base-Base interactions energy: -269.849 where: short stacking energy: -128.522 Base-Backbone interact. energy: 1.269 local terms energy: -149.494074 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -360.166770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.166770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.166770 (E_RNA) where: Base-Base interactions energy: -230.818 where: short stacking energy: -108.895 Base-Backbone interact. energy: -0.684 local terms energy: -128.664859 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -29.114 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: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -294.649408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.649408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.649408 (E_RNA) where: Base-Base interactions energy: -178.433 where: short stacking energy: -80.171 Base-Backbone interact. energy: -0.830 local terms energy: -115.386905 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -14.628 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: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -287.896322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.896322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.896322 (E_RNA) where: Base-Base interactions energy: -173.818 where: short stacking energy: -73.567 Base-Backbone interact. energy: -1.209 local terms energy: -112.868841 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -277.374150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.374150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.374150 (E_RNA) where: Base-Base interactions energy: -164.586 where: short stacking energy: -79.514 Base-Backbone interact. energy: 0.152 local terms energy: -112.940089 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -535.459037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.459037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.459037 (E_RNA) where: Base-Base interactions energy: -348.186 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.375 local terms energy: -186.898534 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -533.988625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.988625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.988625 (E_RNA) where: Base-Base interactions energy: -356.381 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.559 local terms energy: -177.047909 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -508.435680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.435680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.435680 (E_RNA) where: Base-Base interactions energy: -326.465 where: short stacking energy: -153.141 Base-Backbone interact. energy: -1.106 local terms energy: -180.865253 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -420.919267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.919267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.919267 (E_RNA) where: Base-Base interactions energy: -271.555 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.532 local terms energy: -148.831966 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -390.694267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.694267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.694267 (E_RNA) where: Base-Base interactions energy: -255.585 where: short stacking energy: -113.850 Base-Backbone interact. energy: 0.138 local terms energy: -135.246583 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -405.108930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.108930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.108930 (E_RNA) where: Base-Base interactions energy: -262.248 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.193 local terms energy: -142.668415 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -344.695491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.695491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.695491 (E_RNA) where: Base-Base interactions energy: -220.723 where: short stacking energy: -89.265 Base-Backbone interact. energy: 0.615 local terms energy: -124.587852 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -315.619188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.619188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.619188 (E_RNA) where: Base-Base interactions energy: -192.441 where: short stacking energy: -96.172 Base-Backbone interact. energy: 0.580 local terms energy: -123.757805 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -17.131 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: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -281.124880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.124880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.124880 (E_RNA) where: Base-Base interactions energy: -160.198 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.934 local terms energy: -119.993564 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -14.016 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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -273.413642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.413642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.413642 (E_RNA) where: Base-Base interactions energy: -155.201 where: short stacking energy: -73.290 Base-Backbone interact. energy: 2.532 local terms energy: -120.744847 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -14.203 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -530.722712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.722712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.722712 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -158.072 Base-Backbone interact. energy: -1.332 local terms energy: -179.630015 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -521.814995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.814995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.814995 (E_RNA) where: Base-Base interactions energy: -338.179 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.004 local terms energy: -183.631801 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -55.837 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: 316 Temperature: 1.000000 Total energy: -509.443544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.443544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.443544 (E_RNA) where: Base-Base interactions energy: -345.206 where: short stacking energy: -148.046 Base-Backbone interact. energy: -1.318 local terms energy: -162.919838 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -412.647742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.647742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.647742 (E_RNA) where: Base-Base interactions energy: -276.532 where: short stacking energy: -113.968 Base-Backbone interact. energy: 1.898 local terms energy: -138.014358 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -28.245 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: 316 Temperature: 1.100000 Total energy: -407.011518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.011518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.011518 (E_RNA) where: Base-Base interactions energy: -257.278 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.110 local terms energy: -149.623717 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -32.463 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: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -390.474052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.474052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.474052 (E_RNA) where: Base-Base interactions energy: -268.089 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.828 local terms energy: -121.556379 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -22.221 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -322.181530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.181530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.181530 (E_RNA) where: Base-Base interactions energy: -196.614 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.135 local terms energy: -125.433239 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -20.493 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -356.651872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.651872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.651872 (E_RNA) where: Base-Base interactions energy: -222.534 where: short stacking energy: -100.157 Base-Backbone interact. energy: 0.604 local terms energy: -134.722067 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -285.327055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.327055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.327055 (E_RNA) where: Base-Base interactions energy: -166.675 where: short stacking energy: -71.824 Base-Backbone interact. energy: -1.684 local terms energy: -116.968150 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -264.199480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.199480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.199480 (E_RNA) where: Base-Base interactions energy: -155.189 where: short stacking energy: -72.620 Base-Backbone interact. energy: -2.379 local terms energy: -106.631282 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -541.807869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.807869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.807869 (E_RNA) where: Base-Base interactions energy: -365.185 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.103 local terms energy: -176.520444 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -509.485977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.485977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.485977 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.766 local terms energy: -159.551577 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -38.618 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -504.293269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.293269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.293269 (E_RNA) where: Base-Base interactions energy: -336.330 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.185 local terms energy: -167.777657 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.586 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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -436.969761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.969761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.969761 (E_RNA) where: Base-Base interactions energy: -288.211 where: short stacking energy: -134.226 Base-Backbone interact. energy: -0.425 local terms energy: -148.334478 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -441.219171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.219171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.219171 (E_RNA) where: Base-Base interactions energy: -281.229 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.926 local terms energy: -159.063667 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -348.842625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.842625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.842625 (E_RNA) where: Base-Base interactions energy: -210.189 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.705 local terms energy: -137.948852 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -23.775 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -410.389240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.389240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.389240 (E_RNA) where: Base-Base interactions energy: -270.009 where: short stacking energy: -118.902 Base-Backbone interact. energy: -0.748 local terms energy: -139.632008 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -31.405 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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -313.912506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.912506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.912506 (E_RNA) where: Base-Base interactions energy: -188.293 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.664 local terms energy: -124.955054 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -293.060544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.060544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.060544 (E_RNA) where: Base-Base interactions energy: -172.571 where: short stacking energy: -85.531 Base-Backbone interact. energy: -0.751 local terms energy: -119.738493 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -16.155 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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -253.110097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.110097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.110097 (E_RNA) where: Base-Base interactions energy: -146.860 where: short stacking energy: -68.233 Base-Backbone interact. energy: -0.650 local terms energy: -105.600029 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -529.332793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.332793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.332793 (E_RNA) where: Base-Base interactions energy: -359.570 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.650 local terms energy: -169.112599 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -516.664569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.664569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.664569 (E_RNA) where: Base-Base interactions energy: -340.829 where: short stacking energy: -146.428 Base-Backbone interact. energy: -1.418 local terms energy: -174.417114 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -483.157518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.157518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.157518 (E_RNA) where: Base-Base interactions energy: -303.472 where: short stacking energy: -146.439 Base-Backbone interact. energy: -1.012 local terms energy: -178.673398 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -432.461613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.461613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.461613 (E_RNA) where: Base-Base interactions energy: -278.515 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.016 local terms energy: -153.930485 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -33.301 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -420.972550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.972550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.972550 (E_RNA) where: Base-Base interactions energy: -265.568 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.889 local terms energy: -154.515835 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -33.690 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -344.544235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.544235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.544235 (E_RNA) where: Base-Base interactions energy: -205.866 where: short stacking energy: -98.171 Base-Backbone interact. energy: -0.404 local terms energy: -138.274005 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -22.796 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: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -405.826665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.826665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.826665 (E_RNA) where: Base-Base interactions energy: -265.412 where: short stacking energy: -120.357 Base-Backbone interact. energy: -0.384 local terms energy: -140.030633 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -321.374013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.374013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.374013 (E_RNA) where: Base-Base interactions energy: -197.821 where: short stacking energy: -88.968 Base-Backbone interact. energy: -1.333 local terms energy: -122.219556 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -272.159512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.159512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.159512 (E_RNA) where: Base-Base interactions energy: -166.566 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.532 local terms energy: -105.061087 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -4.236 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: 318 Temperature: 1.350000 Total energy: -266.105444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.105444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.105444 (E_RNA) where: Base-Base interactions energy: -167.793 where: short stacking energy: -75.339 Base-Backbone interact. energy: 1.020 local terms energy: -99.332727 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -535.599302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.599302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.599302 (E_RNA) where: Base-Base interactions energy: -365.400 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.322 local terms energy: -169.877669 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -512.181520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.181520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.181520 (E_RNA) where: Base-Base interactions energy: -343.418 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.748 local terms energy: -168.015273 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -477.017346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.017346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.017346 (E_RNA) where: Base-Base interactions energy: -308.874 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.152 local terms energy: -167.992015 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -42.416 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -427.248843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.248843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.248843 (E_RNA) where: Base-Base interactions energy: -274.103 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.574 local terms energy: -152.572407 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -400.331045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.331045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.331045 (E_RNA) where: Base-Base interactions energy: -268.151 where: short stacking energy: -114.703 Base-Backbone interact. energy: 0.841 local terms energy: -133.021555 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -406.332827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.332827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.332827 (E_RNA) where: Base-Base interactions energy: -271.093 where: short stacking energy: -103.943 Base-Backbone interact. energy: -1.320 local terms energy: -133.919920 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -322.510471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.510471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.510471 (E_RNA) where: Base-Base interactions energy: -199.050 where: short stacking energy: -93.687 Base-Backbone interact. energy: -0.447 local terms energy: -123.012913 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -9.229 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -331.158281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.158281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.158281 (E_RNA) where: Base-Base interactions energy: -200.712 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.391 local terms energy: -130.055043 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.939 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -281.253179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.253179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.253179 (E_RNA) where: Base-Base interactions energy: -179.382 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.586 local terms energy: -101.285503 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -268.351377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.351377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.351377 (E_RNA) where: Base-Base interactions energy: -158.313 where: short stacking energy: -65.305 Base-Backbone interact. energy: 3.476 local terms energy: -113.515053 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -522.977605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.977605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.977605 (E_RNA) where: Base-Base interactions energy: -352.930 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.575 local terms energy: -169.472258 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -38.205 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -522.615103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.615103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.615103 (E_RNA) where: Base-Base interactions energy: -343.144 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.530 local terms energy: -178.940627 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -497.306927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.306927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.306927 (E_RNA) where: Base-Base interactions energy: -317.723 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.390 local terms energy: -179.193481 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -447.360696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.360696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.360696 (E_RNA) where: Base-Base interactions energy: -286.172 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.523 local terms energy: -160.665655 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -34.014 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -437.329913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.329913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.329913 (E_RNA) where: Base-Base interactions energy: -287.339 where: short stacking energy: -126.704 Base-Backbone interact. energy: -0.818 local terms energy: -149.172479 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -38.302 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: 320 Temperature: 1.150000 Total energy: -385.666523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.666523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.666523 (E_RNA) where: Base-Base interactions energy: -259.075 where: short stacking energy: -116.087 Base-Backbone interact. energy: 3.165 local terms energy: -129.756988 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -322.431348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.431348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.431348 (E_RNA) where: Base-Base interactions energy: -198.207 where: short stacking energy: -91.969 Base-Backbone interact. energy: -0.469 local terms energy: -123.754977 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -9.967 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -356.958699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.958699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.958699 (E_RNA) where: Base-Base interactions energy: -233.871 where: short stacking energy: -101.280 Base-Backbone interact. energy: 0.734 local terms energy: -123.821329 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -283.399736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.399736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.399736 (E_RNA) where: Base-Base interactions energy: -182.270 where: short stacking energy: -78.865 Base-Backbone interact. energy: -0.633 local terms energy: -100.496835 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -5.494 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -262.019955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.019955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.019955 (E_RNA) where: Base-Base interactions energy: -155.724 where: short stacking energy: -58.872 Base-Backbone interact. energy: 0.957 local terms energy: -107.253122 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.995 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -533.703386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.703386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.703386 (E_RNA) where: Base-Base interactions energy: -359.237 where: short stacking energy: -155.631 Base-Backbone interact. energy: -1.441 local terms energy: -173.025320 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -533.535310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.535310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535310 (E_RNA) where: Base-Base interactions energy: -346.357 where: short stacking energy: -165.144 Base-Backbone interact. energy: -1.518 local terms energy: -185.660098 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -512.320036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.320036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.320036 (E_RNA) where: Base-Base interactions energy: -344.912 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.783 local terms energy: -166.625230 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -450.663302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.663302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.663302 (E_RNA) where: Base-Base interactions energy: -302.773 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.968 local terms energy: -146.922182 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -420.870941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.870941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.870941 (E_RNA) where: Base-Base interactions energy: -277.243 where: short stacking energy: -112.555 Base-Backbone interact. energy: 0.915 local terms energy: -144.542583 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -404.283912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.283912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.283912 (E_RNA) where: Base-Base interactions energy: -264.882 where: short stacking energy: -126.448 Base-Backbone interact. energy: -0.232 local terms energy: -139.169378 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -34.813 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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -349.973347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.973347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.973347 (E_RNA) where: Base-Base interactions energy: -219.319 where: short stacking energy: -99.142 Base-Backbone interact. energy: -1.003 local terms energy: -129.651201 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.119 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: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -380.159610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.159610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.159610 (E_RNA) where: Base-Base interactions energy: -248.685 where: short stacking energy: -111.091 Base-Backbone interact. energy: -0.356 local terms energy: -131.118282 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -294.491283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.491283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.491283 (E_RNA) where: Base-Base interactions energy: -180.702 where: short stacking energy: -85.006 Base-Backbone interact. energy: 2.893 local terms energy: -116.681483 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -266.691697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.691697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.691697 (E_RNA) where: Base-Base interactions energy: -162.189 where: short stacking energy: -79.224 Base-Backbone interact. energy: 0.270 local terms energy: -104.772579 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -532.540681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.540681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.540681 (E_RNA) where: Base-Base interactions energy: -338.585 where: short stacking energy: -167.240 Base-Backbone interact. energy: -1.114 local terms energy: -192.841381 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -51.359 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -527.844293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.844293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.844293 (E_RNA) where: Base-Base interactions energy: -349.878 where: short stacking energy: -157.294 Base-Backbone interact. energy: -2.094 local terms energy: -175.872399 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -514.551670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.551670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.551670 (E_RNA) where: Base-Base interactions energy: -345.634 where: short stacking energy: -147.488 Base-Backbone interact. energy: -1.162 local terms energy: -167.755684 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -452.055317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.055317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.055317 (E_RNA) where: Base-Base interactions energy: -295.059 where: short stacking energy: -127.771 Base-Backbone interact. energy: -2.292 local terms energy: -154.704570 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -417.692828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.692828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.692828 (E_RNA) where: Base-Base interactions energy: -274.298 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.095 local terms energy: -143.300257 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -407.736751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.736751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.736751 (E_RNA) where: Base-Base interactions energy: -265.149 where: short stacking energy: -120.146 Base-Backbone interact. energy: 0.033 local terms energy: -142.620985 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -27.454 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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -398.086174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.086174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.086174 (E_RNA) where: Base-Base interactions energy: -253.425 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.472 local terms energy: -144.189123 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -317.858552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.858552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.858552 (E_RNA) where: Base-Base interactions energy: -186.735 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.380 local terms energy: -130.743885 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -289.847445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.847445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.847445 (E_RNA) where: Base-Base interactions energy: -173.529 where: short stacking energy: -86.132 Base-Backbone interact. energy: -0.264 local terms energy: -116.054283 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.430 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: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -262.199023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.199023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.199023 (E_RNA) where: Base-Base interactions energy: -159.671 where: short stacking energy: -72.728 Base-Backbone interact. energy: -0.239 local terms energy: -102.288810 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -9.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -520.720592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.720592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720592 (E_RNA) where: Base-Base interactions energy: -341.071 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.309 local terms energy: -179.340840 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -54.466 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -504.288436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.288436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.288436 (E_RNA) where: Base-Base interactions energy: -325.630 where: short stacking energy: -150.385 Base-Backbone interact. energy: -1.063 local terms energy: -177.596112 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.670 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -521.183761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.183761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.183761 (E_RNA) where: Base-Base interactions energy: -358.343 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.343 local terms energy: -162.497377 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -442.719968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.719968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.719968 (E_RNA) where: Base-Base interactions energy: -290.907 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.736 local terms energy: -151.077406 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -36.974 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -451.661992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.661992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.661992 (E_RNA) where: Base-Base interactions energy: -298.149 where: short stacking energy: -134.873 Base-Backbone interact. energy: -1.559 local terms energy: -151.954526 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -408.374187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.374187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.374187 (E_RNA) where: Base-Base interactions energy: -263.257 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.747 local terms energy: -144.369950 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -29.677 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -387.138351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.138351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.138351 (E_RNA) where: Base-Base interactions energy: -247.619 where: short stacking energy: -110.153 Base-Backbone interact. energy: -0.262 local terms energy: -139.257162 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -28.609 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -308.860568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.860568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.860568 (E_RNA) where: Base-Base interactions energy: -195.363 where: short stacking energy: -90.952 Base-Backbone interact. energy: -0.178 local terms energy: -113.319654 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -271.845067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.845067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.845067 (E_RNA) where: Base-Base interactions energy: -168.075 where: short stacking energy: -81.571 Base-Backbone interact. energy: -0.275 local terms energy: -103.495347 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -270.897903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.897903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.897903 (E_RNA) where: Base-Base interactions energy: -157.214 where: short stacking energy: -66.012 Base-Backbone interact. energy: 1.494 local terms energy: -115.177354 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -14.349 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: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -539.212671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.212671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.212671 (E_RNA) where: Base-Base interactions energy: -348.775 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.820 local terms energy: -189.617532 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -511.519721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.519721 (E_RNA) where: Base-Base interactions energy: -334.445 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.495 local terms energy: -176.579327 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -511.626107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.626107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.626107 (E_RNA) where: Base-Base interactions energy: -342.243 where: short stacking energy: -143.051 Base-Backbone interact. energy: -1.751 local terms energy: -167.632354 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -429.088176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.088176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.088176 (E_RNA) where: Base-Base interactions energy: -292.073 where: short stacking energy: -128.474 Base-Backbone interact. energy: 0.805 local terms energy: -137.820293 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -26.597 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: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -452.010487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.010487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.010487 (E_RNA) where: Base-Base interactions energy: -315.676 where: short stacking energy: -134.241 Base-Backbone interact. energy: 2.987 local terms energy: -139.321512 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -404.797404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.797404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.797404 (E_RNA) where: Base-Base interactions energy: -269.748 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.289 local terms energy: -134.760167 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -26.890 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -396.138210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.138210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.138210 (E_RNA) where: Base-Base interactions energy: -256.487 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.769 local terms energy: -138.882734 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -321.882778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.882778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.882778 (E_RNA) where: Base-Base interactions energy: -212.758 where: short stacking energy: -86.831 Base-Backbone interact. energy: -1.041 local terms energy: -108.083242 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -14.335 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -271.260785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.260785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.260785 (E_RNA) where: Base-Base interactions energy: -163.398 where: short stacking energy: -70.472 Base-Backbone interact. energy: -0.920 local terms energy: -106.942682 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -267.857413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.857413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.857413 (E_RNA) where: Base-Base interactions energy: -153.845 where: short stacking energy: -67.441 Base-Backbone interact. energy: -0.202 local terms energy: -113.810099 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -551.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.361446 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -181.690 Base-Backbone interact. energy: -0.095 local terms energy: -194.014985 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -521.485571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.485571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.485571 (E_RNA) where: Base-Base interactions energy: -358.622 where: short stacking energy: -137.829 Base-Backbone interact. energy: -1.653 local terms energy: -161.210247 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -490.745163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.745163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.745163 (E_RNA) where: Base-Base interactions energy: -330.304 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.973 local terms energy: -159.467720 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -44.844 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: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -432.573178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.573178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.573178 (E_RNA) where: Base-Base interactions energy: -274.033 where: short stacking energy: -130.582 Base-Backbone interact. energy: -1.634 local terms energy: -156.905876 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -30.318 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -446.807920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.807920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.807920 (E_RNA) where: Base-Base interactions energy: -281.561 where: short stacking energy: -136.823 Base-Backbone interact. energy: 0.213 local terms energy: -165.459942 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -400.722628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.722628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.722628 (E_RNA) where: Base-Base interactions energy: -254.356 where: short stacking energy: -115.807 Base-Backbone interact. energy: -0.187 local terms energy: -146.179685 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -384.775645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.775645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.775645 (E_RNA) where: Base-Base interactions energy: -256.097 where: short stacking energy: -110.932 Base-Backbone interact. energy: -1.001 local terms energy: -127.677704 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -298.092277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.092277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.092277 (E_RNA) where: Base-Base interactions energy: -172.400 where: short stacking energy: -89.907 Base-Backbone interact. energy: 0.315 local terms energy: -126.007715 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -282.679605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.679605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.679605 (E_RNA) where: Base-Base interactions energy: -162.983 where: short stacking energy: -84.712 Base-Backbone interact. energy: 1.466 local terms energy: -121.162703 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -268.191906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.191906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.191906 (E_RNA) where: Base-Base interactions energy: -153.256 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.255 local terms energy: -114.680917 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -549.543963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.543963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.543963 (E_RNA) where: Base-Base interactions energy: -384.501 where: short stacking energy: -152.923 Base-Backbone interact. energy: 0.429 local terms energy: -165.472182 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -514.629016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.629016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.629016 (E_RNA) where: Base-Base interactions energy: -337.804 where: short stacking energy: -156.409 Base-Backbone interact. energy: -1.286 local terms energy: -175.538976 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -495.126638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.126638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.126638 (E_RNA) where: Base-Base interactions energy: -330.565 where: short stacking energy: -151.203 Base-Backbone interact. energy: -1.915 local terms energy: -162.646562 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -430.549676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.549676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.549676 (E_RNA) where: Base-Base interactions energy: -279.936 where: short stacking energy: -110.482 Base-Backbone interact. energy: 0.690 local terms energy: -151.303676 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -413.735336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.735336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.735336 (E_RNA) where: Base-Base interactions energy: -261.922 where: short stacking energy: -123.656 Base-Backbone interact. energy: -0.329 local terms energy: -151.484243 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -431.696699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.696699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.696699 (E_RNA) where: Base-Base interactions energy: -273.589 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.699 local terms energy: -157.408946 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -34.527 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: 326 Temperature: 1.200000 Total energy: -394.442594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.442594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.442594 (E_RNA) where: Base-Base interactions energy: -254.802 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.731 local terms energy: -138.909353 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -329.112320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.112320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.112320 (E_RNA) where: Base-Base interactions energy: -195.515 where: short stacking energy: -92.364 Base-Backbone interact. energy: 1.078 local terms energy: -134.675951 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.048 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: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -261.365549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.365549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.365549 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -72.344 Base-Backbone interact. energy: -0.314 local terms energy: -111.218517 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -278.216603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.216603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.216603 (E_RNA) where: Base-Base interactions energy: -151.957 where: short stacking energy: -62.873 Base-Backbone interact. energy: 0.646 local terms energy: -126.906204 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -549.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.420920 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.561 local terms energy: -160.389674 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -37.412 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -528.446032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.446032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.446032 (E_RNA) where: Base-Base interactions energy: -346.271 where: short stacking energy: -156.581 Base-Backbone interact. energy: -1.908 local terms energy: -180.267097 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -517.015641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.015641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.015641 (E_RNA) where: Base-Base interactions energy: -343.154 where: short stacking energy: -156.994 Base-Backbone interact. energy: 0.100 local terms energy: -173.961257 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -438.149799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.149799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.149799 (E_RNA) where: Base-Base interactions energy: -274.331 where: short stacking energy: -127.138 Base-Backbone interact. energy: -0.829 local terms energy: -162.990201 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -39.249 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -432.776626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.776626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.776626 (E_RNA) where: Base-Base interactions energy: -286.328 where: short stacking energy: -124.748 Base-Backbone interact. energy: 0.160 local terms energy: -146.608382 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -400.367211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.367211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.367211 (E_RNA) where: Base-Base interactions energy: -265.272 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.236 local terms energy: -134.860149 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -405.480464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.480464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.480464 (E_RNA) where: Base-Base interactions energy: -263.210 where: short stacking energy: -114.452 Base-Backbone interact. energy: -1.023 local terms energy: -141.247151 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -345.931801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.931801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.931801 (E_RNA) where: Base-Base interactions energy: -214.040 where: short stacking energy: -97.597 Base-Backbone interact. energy: -1.684 local terms energy: -130.208345 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -284.150399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.150399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.150399 (E_RNA) where: Base-Base interactions energy: -175.142 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.368 local terms energy: -108.641299 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -252.297206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.297206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.297206 (E_RNA) where: Base-Base interactions energy: -141.645 where: short stacking energy: -63.550 Base-Backbone interact. energy: 5.218 local terms energy: -115.870029 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -4.734 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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -539.346723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.346723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.346723 (E_RNA) where: Base-Base interactions energy: -373.300 where: short stacking energy: -169.623 Base-Backbone interact. energy: -1.367 local terms energy: -164.679219 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -530.568701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.568701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.568701 (E_RNA) where: Base-Base interactions energy: -351.045 where: short stacking energy: -154.087 Base-Backbone interact. energy: -1.241 local terms energy: -178.282879 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -495.061090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.061090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.061090 (E_RNA) where: Base-Base interactions energy: -321.919 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.131 local terms energy: -173.011116 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -433.235504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.235504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.235504 (E_RNA) where: Base-Base interactions energy: -282.328 where: short stacking energy: -129.548 Base-Backbone interact. energy: 0.958 local terms energy: -151.865783 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -411.468355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.468355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.468355 (E_RNA) where: Base-Base interactions energy: -266.388 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.322 local terms energy: -144.758013 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -28.493 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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -398.910370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.910370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.910370 (E_RNA) where: Base-Base interactions energy: -274.759 where: short stacking energy: -122.544 Base-Backbone interact. energy: -0.170 local terms energy: -123.981095 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -27.481 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: 328 Temperature: 1.200000 Total energy: -398.787440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.787440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.787440 (E_RNA) where: Base-Base interactions energy: -269.763 where: short stacking energy: -125.794 Base-Backbone interact. energy: 0.301 local terms energy: -129.326009 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -345.691246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.691246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.691246 (E_RNA) where: Base-Base interactions energy: -226.609 where: short stacking energy: -94.579 Base-Backbone interact. energy: 2.829 local terms energy: -121.911968 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -18.281 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -302.826170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.826170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.826170 (E_RNA) where: Base-Base interactions energy: -180.961 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.503 local terms energy: -121.361867 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -264.443193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.443193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.443193 (E_RNA) where: Base-Base interactions energy: -155.678 where: short stacking energy: -69.829 Base-Backbone interact. energy: 0.219 local terms energy: -108.985062 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -539.762454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.762454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.762454 (E_RNA) where: Base-Base interactions energy: -358.327 where: short stacking energy: -165.766 Base-Backbone interact. energy: -1.024 local terms energy: -180.411749 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -537.396698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.396698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396698 (E_RNA) where: Base-Base interactions energy: -364.669 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.509 local terms energy: -172.218529 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -495.972342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.972342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.972342 (E_RNA) where: Base-Base interactions energy: -322.595 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.753 local terms energy: -172.624685 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -448.837929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.837929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.837929 (E_RNA) where: Base-Base interactions energy: -290.273 where: short stacking energy: -127.690 Base-Backbone interact. energy: -0.178 local terms energy: -158.387196 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -427.368309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.368309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.368309 (E_RNA) where: Base-Base interactions energy: -272.604 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.573 local terms energy: -154.190845 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -410.471014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.471014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.471014 (E_RNA) where: Base-Base interactions energy: -273.821 where: short stacking energy: -126.824 Base-Backbone interact. energy: -0.431 local terms energy: -136.218172 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -391.439401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.439401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.439401 (E_RNA) where: Base-Base interactions energy: -251.457 where: short stacking energy: -110.534 Base-Backbone interact. energy: -1.967 local terms energy: -138.014648 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -340.458689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.458689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.458689 (E_RNA) where: Base-Base interactions energy: -210.602 where: short stacking energy: -99.976 Base-Backbone interact. energy: -0.289 local terms energy: -129.568314 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -21.202 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: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -292.638858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.638858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.638858 (E_RNA) where: Base-Base interactions energy: -178.886 where: short stacking energy: -92.432 Base-Backbone interact. energy: -0.372 local terms energy: -113.380847 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -260.760120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.760120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.760120 (E_RNA) where: Base-Base interactions energy: -167.132 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.556 local terms energy: -93.072159 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -6.713 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -529.779229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.779229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.779229 (E_RNA) where: Base-Base interactions energy: -359.927 where: short stacking energy: -160.329 Base-Backbone interact. energy: -1.090 local terms energy: -168.762897 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -44.370 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -544.292788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.292788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.292788 (E_RNA) where: Base-Base interactions energy: -364.739 where: short stacking energy: -149.687 Base-Backbone interact. energy: -1.025 local terms energy: -178.528725 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -465.786639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.786639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.786639 (E_RNA) where: Base-Base interactions energy: -305.227 where: short stacking energy: -147.548 Base-Backbone interact. energy: -1.325 local terms energy: -159.234135 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -40.812 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: 330 Temperature: 1.050000 Total energy: -503.901885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.901885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.901885 (E_RNA) where: Base-Base interactions energy: -322.519 where: short stacking energy: -147.759 Base-Backbone interact. energy: -1.369 local terms energy: -180.013752 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -43.222 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: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -439.667217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.667217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.667217 (E_RNA) where: Base-Base interactions energy: -295.037 where: short stacking energy: -118.455 Base-Backbone interact. energy: -1.074 local terms energy: -143.556773 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -403.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.549878 (E_RNA) where: Base-Base interactions energy: -258.896 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.745 local terms energy: -143.909034 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -349.641177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.641177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.641177 (E_RNA) where: Base-Base interactions energy: -214.722 where: short stacking energy: -90.843 Base-Backbone interact. energy: -0.646 local terms energy: -134.272847 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -23.575 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -408.550374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.550374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.550374 (E_RNA) where: Base-Base interactions energy: -278.894 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.771 local terms energy: -128.885033 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -29.681 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -285.861535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.861535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.861535 (E_RNA) where: Base-Base interactions energy: -169.913 where: short stacking energy: -84.153 Base-Backbone interact. energy: 0.870 local terms energy: -116.819154 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -265.899044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.899044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.899044 (E_RNA) where: Base-Base interactions energy: -148.170 where: short stacking energy: -65.541 Base-Backbone interact. energy: -0.239 local terms energy: -117.490135 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -537.481093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.481093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.481093 (E_RNA) where: Base-Base interactions energy: -355.874 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.418 local terms energy: -181.189088 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -541.057360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.057360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.057360 (E_RNA) where: Base-Base interactions energy: -357.955 where: short stacking energy: -146.559 Base-Backbone interact. energy: -1.086 local terms energy: -182.016441 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -461.426465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.426465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.426465 (E_RNA) where: Base-Base interactions energy: -302.985 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.104 local terms energy: -158.337540 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -493.097258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.097258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.097258 (E_RNA) where: Base-Base interactions energy: -332.315 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.141 local terms energy: -160.641633 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -428.337928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.337928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.337928 (E_RNA) where: Base-Base interactions energy: -271.044 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.263 local terms energy: -157.031355 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -384.405700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.405700 (E_RNA) where: Base-Base interactions energy: -245.020 where: short stacking energy: -118.526 Base-Backbone interact. energy: 0.984 local terms energy: -140.370035 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -394.263194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.263194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.263194 (E_RNA) where: Base-Base interactions energy: -250.945 where: short stacking energy: -104.736 Base-Backbone interact. energy: 0.077 local terms energy: -143.395385 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.088 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: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -396.091346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.091346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.091346 (E_RNA) where: Base-Base interactions energy: -257.855 where: short stacking energy: -110.932 Base-Backbone interact. energy: -1.021 local terms energy: -137.215040 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -289.059192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.059192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.059192 (E_RNA) where: Base-Base interactions energy: -166.821 where: short stacking energy: -75.782 Base-Backbone interact. energy: 1.389 local terms energy: -123.626980 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -17.916 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -286.747443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.747443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.747443 (E_RNA) where: Base-Base interactions energy: -164.941 where: short stacking energy: -83.322 Base-Backbone interact. energy: -0.258 local terms energy: -121.548602 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -542.374767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.374767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.374767 (E_RNA) where: Base-Base interactions energy: -366.162 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.378 local terms energy: -175.834810 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -42.262 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: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -530.381934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.381934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.381934 (E_RNA) where: Base-Base interactions energy: -355.930 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.358 local terms energy: -174.093299 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -509.992844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.992844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.992844 (E_RNA) where: Base-Base interactions energy: -337.682 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.430 local terms energy: -171.880294 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -50.015 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: 332 Temperature: 1.050000 Total energy: -449.878729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.878729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.878729 (E_RNA) where: Base-Base interactions energy: -296.361 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.012 local terms energy: -153.505988 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -422.586537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.586537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.586537 (E_RNA) where: Base-Base interactions energy: -273.391 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.982 local terms energy: -148.213524 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -360.217639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.217639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.217639 (E_RNA) where: Base-Base interactions energy: -219.234 where: short stacking energy: -106.380 Base-Backbone interact. energy: -1.217 local terms energy: -139.767531 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -416.871322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.871322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.871322 (E_RNA) where: Base-Base interactions energy: -271.661 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.199 local terms energy: -145.011068 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -32.375 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -366.561037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.561037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.561037 (E_RNA) where: Base-Base interactions energy: -234.337 where: short stacking energy: -97.310 Base-Backbone interact. energy: -1.943 local terms energy: -130.281451 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -24.011 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: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -279.317369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.317369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.317369 (E_RNA) where: Base-Base interactions energy: -165.625 where: short stacking energy: -74.559 Base-Backbone interact. energy: 0.602 local terms energy: -114.294582 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -261.603083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.603083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.603083 (E_RNA) where: Base-Base interactions energy: -164.051 where: short stacking energy: -82.804 Base-Backbone interact. energy: -0.466 local terms energy: -97.086555 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -535.824957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.824957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.824957 (E_RNA) where: Base-Base interactions energy: -359.045 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.888 local terms energy: -175.892774 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -46.283 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -523.899200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.899200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.899200 (E_RNA) where: Base-Base interactions energy: -348.225 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.939 local terms energy: -174.735174 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -510.283288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.283288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.283288 (E_RNA) where: Base-Base interactions energy: -350.181 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.747 local terms energy: -159.355630 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -434.479335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.479335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.479335 (E_RNA) where: Base-Base interactions energy: -285.110 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.628 local terms energy: -148.741158 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -403.067150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.067150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.067150 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -104.936 Base-Backbone interact. energy: 0.024 local terms energy: -147.217232 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -409.101885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.101885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.101885 (E_RNA) where: Base-Base interactions energy: -267.922 where: short stacking energy: -117.359 Base-Backbone interact. energy: 0.330 local terms energy: -141.509677 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -383.695952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.695952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.695952 (E_RNA) where: Base-Base interactions energy: -243.228 where: short stacking energy: -101.669 Base-Backbone interact. energy: 1.068 local terms energy: -141.535713 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -372.985963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.985963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.985963 (E_RNA) where: Base-Base interactions energy: -243.256 where: short stacking energy: -102.066 Base-Backbone interact. energy: 2.304 local terms energy: -132.034265 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -275.462315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.462315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.462315 (E_RNA) where: Base-Base interactions energy: -157.995 where: short stacking energy: -78.812 Base-Backbone interact. energy: -0.392 local terms energy: -117.075664 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -278.006972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.006972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.006972 (E_RNA) where: Base-Base interactions energy: -157.103 where: short stacking energy: -73.156 Base-Backbone interact. energy: -0.716 local terms energy: -120.188406 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -9.364 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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -538.065356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.065356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065356 (E_RNA) where: Base-Base interactions energy: -365.504 where: short stacking energy: -154.407 Base-Backbone interact. energy: -1.338 local terms energy: -171.223057 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -516.595827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.595827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.595827 (E_RNA) where: Base-Base interactions energy: -337.122 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.348 local terms energy: -179.126110 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -517.249038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.249038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249038 (E_RNA) where: Base-Base interactions energy: -343.127 where: short stacking energy: -147.859 Base-Backbone interact. energy: 0.466 local terms energy: -174.587612 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -434.449471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.449471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.449471 (E_RNA) where: Base-Base interactions energy: -282.714 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.372 local terms energy: -151.364145 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -36.372 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -400.302899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.302899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.302899 (E_RNA) where: Base-Base interactions energy: -253.912 where: short stacking energy: -117.408 Base-Backbone interact. energy: 1.466 local terms energy: -147.856997 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -404.420567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.420567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.420567 (E_RNA) where: Base-Base interactions energy: -268.795 where: short stacking energy: -114.597 Base-Backbone interact. energy: -0.683 local terms energy: -134.942222 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -392.587378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.587378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.587378 (E_RNA) where: Base-Base interactions energy: -250.894 where: short stacking energy: -106.374 Base-Backbone interact. energy: -0.076 local terms energy: -141.617204 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -385.386445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.386445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.386445 (E_RNA) where: Base-Base interactions energy: -264.858 where: short stacking energy: -119.744 Base-Backbone interact. energy: -0.807 local terms energy: -119.721049 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -314.629812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.629812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.629812 (E_RNA) where: Base-Base interactions energy: -193.977 where: short stacking energy: -93.824 Base-Backbone interact. energy: -0.833 local terms energy: -119.820249 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.900 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -275.223683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.223683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.223683 (E_RNA) where: Base-Base interactions energy: -155.119 where: short stacking energy: -76.025 Base-Backbone interact. energy: 3.446 local terms energy: -123.550277 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -10.352 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -552.328344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.328344 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -159.986 Base-Backbone interact. energy: -1.282 local terms energy: -176.221367 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -527.576795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.576795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.576795 (E_RNA) where: Base-Base interactions energy: -355.464 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.108 local terms energy: -172.005129 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -515.850193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.850193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.850193 (E_RNA) where: Base-Base interactions energy: -346.719 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.530 local terms energy: -168.602028 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -428.098647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.098647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.098647 (E_RNA) where: Base-Base interactions energy: -271.293 where: short stacking energy: -120.277 Base-Backbone interact. energy: -0.511 local terms energy: -156.294359 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -429.359315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.359315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.359315 (E_RNA) where: Base-Base interactions energy: -285.574 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.882 local terms energy: -142.903395 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -419.917261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.917261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.917261 (E_RNA) where: Base-Base interactions energy: -270.786 where: short stacking energy: -119.845 Base-Backbone interact. energy: 0.016 local terms energy: -149.147797 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -34.243 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -382.943830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.943830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.943830 (E_RNA) where: Base-Base interactions energy: -244.766 where: short stacking energy: -103.955 Base-Backbone interact. energy: -0.017 local terms energy: -138.160219 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -20.468 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -391.428143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.428143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.428143 (E_RNA) where: Base-Base interactions energy: -239.662 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.550 local terms energy: -151.215579 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -279.692046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.692046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.692046 (E_RNA) where: Base-Base interactions energy: -159.920 where: short stacking energy: -79.586 Base-Backbone interact. energy: 0.082 local terms energy: -119.854108 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -261.159930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.159930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.159930 (E_RNA) where: Base-Base interactions energy: -148.640 where: short stacking energy: -70.254 Base-Backbone interact. energy: 4.156 local terms energy: -116.675908 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -546.569148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.569148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569148 (E_RNA) where: Base-Base interactions energy: -360.175 where: short stacking energy: -161.923 Base-Backbone interact. energy: 0.500 local terms energy: -186.893969 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -48.534 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: 336 Temperature: 0.950000 Total energy: -514.926473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.926473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.926473 (E_RNA) where: Base-Base interactions energy: -332.226 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.021 local terms energy: -182.679149 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -55.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -509.840274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.840274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.840274 (E_RNA) where: Base-Base interactions energy: -336.274 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.108 local terms energy: -173.458120 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -441.809391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.809391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.809391 (E_RNA) where: Base-Base interactions energy: -290.979 where: short stacking energy: -135.265 Base-Backbone interact. energy: -1.237 local terms energy: -149.592731 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -35.757 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -438.737012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.737012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.737012 (E_RNA) where: Base-Base interactions energy: -282.584 where: short stacking energy: -129.711 Base-Backbone interact. energy: 0.305 local terms energy: -156.458110 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -425.957605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.957605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.957605 (E_RNA) where: Base-Base interactions energy: -276.048 where: short stacking energy: -126.812 Base-Backbone interact. energy: -1.106 local terms energy: -148.803756 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -401.413675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.413675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.413675 (E_RNA) where: Base-Base interactions energy: -260.298 where: short stacking energy: -113.991 Base-Backbone interact. energy: -0.689 local terms energy: -140.426022 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -29.534 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -371.142845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.142845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.142845 (E_RNA) where: Base-Base interactions energy: -249.099 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.318 local terms energy: -121.726521 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -278.473165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.473165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.473165 (E_RNA) where: Base-Base interactions energy: -171.819 where: short stacking energy: -78.071 Base-Backbone interact. energy: 0.659 local terms energy: -107.313085 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -17.227 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: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -264.738908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.738908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.738908 (E_RNA) where: Base-Base interactions energy: -145.677 where: short stacking energy: -66.755 Base-Backbone interact. energy: 0.341 local terms energy: -119.402296 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -10.927 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: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -546.965956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.965956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.965956 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.537 local terms energy: -177.427761 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -45.311 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -510.687842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.687842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.687842 (E_RNA) where: Base-Base interactions energy: -341.379 where: short stacking energy: -151.729 Base-Backbone interact. energy: -1.197 local terms energy: -168.112054 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -506.544953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.544953 (E_RNA) where: Base-Base interactions energy: -330.053 where: short stacking energy: -156.465 Base-Backbone interact. energy: 0.255 local terms energy: -176.746279 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.574 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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -430.306212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.306212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.306212 (E_RNA) where: Base-Base interactions energy: -276.201 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.679 local terms energy: -153.425429 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -414.788329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.788329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.788329 (E_RNA) where: Base-Base interactions energy: -265.293 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.198 local terms energy: -149.297469 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -418.353051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.353051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.353051 (E_RNA) where: Base-Base interactions energy: -271.665 where: short stacking energy: -124.128 Base-Backbone interact. energy: -0.476 local terms energy: -146.211624 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -404.933528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.933528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.933528 (E_RNA) where: Base-Base interactions energy: -281.025 where: short stacking energy: -126.859 Base-Backbone interact. energy: -0.420 local terms energy: -123.488238 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -383.069621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.069621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.069621 (E_RNA) where: Base-Base interactions energy: -250.587 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.197 local terms energy: -132.286113 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -304.522856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.522856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.522856 (E_RNA) where: Base-Base interactions energy: -185.880 where: short stacking energy: -95.521 Base-Backbone interact. energy: 1.418 local terms energy: -120.061504 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -16.954 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: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -269.463947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.463947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.463947 (E_RNA) where: Base-Base interactions energy: -164.424 where: short stacking energy: -81.852 Base-Backbone interact. energy: -0.454 local terms energy: -104.586024 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -17.230 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: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -547.031115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.031115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031115 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -164.360 Base-Backbone interact. energy: -1.024 local terms energy: -169.142225 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -44.196 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -506.703306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.703306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.703306 (E_RNA) where: Base-Base interactions energy: -337.649 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.713 local terms energy: -168.341182 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -42.992 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: 338 Temperature: 1.000000 Total energy: -529.493590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.493590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.493590 (E_RNA) where: Base-Base interactions energy: -354.031 where: short stacking energy: -170.206 Base-Backbone interact. energy: -1.053 local terms energy: -174.409942 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.611 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -450.475278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.475278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.475278 (E_RNA) where: Base-Base interactions energy: -293.642 where: short stacking energy: -122.085 Base-Backbone interact. energy: -2.006 local terms energy: -154.827724 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -443.279317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.279317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.279317 (E_RNA) where: Base-Base interactions energy: -279.687 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.238 local terms energy: -163.354776 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -415.539331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.539331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.539331 (E_RNA) where: Base-Base interactions energy: -276.057 where: short stacking energy: -110.565 Base-Backbone interact. energy: -0.174 local terms energy: -139.308098 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -20.979 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: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -392.569707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.569707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.569707 (E_RNA) where: Base-Base interactions energy: -267.076 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.998 local terms energy: -124.496040 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -363.016310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.016310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.016310 (E_RNA) where: Base-Base interactions energy: -239.016 where: short stacking energy: -89.217 Base-Backbone interact. energy: 0.058 local terms energy: -124.058935 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -21.349 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -291.791388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.791388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.791388 (E_RNA) where: Base-Base interactions energy: -178.856 where: short stacking energy: -79.092 Base-Backbone interact. energy: -0.333 local terms energy: -112.602467 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -11.144 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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -295.891880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.891880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.891880 (E_RNA) where: Base-Base interactions energy: -185.578 where: short stacking energy: -85.716 Base-Backbone interact. energy: 1.478 local terms energy: -111.791400 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -541.684960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.684960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.684960 (E_RNA) where: Base-Base interactions energy: -367.454 where: short stacking energy: -146.110 Base-Backbone interact. energy: -1.338 local terms energy: -172.893082 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -510.215616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.215616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.215616 (E_RNA) where: Base-Base interactions energy: -337.399 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.589 local terms energy: -172.227551 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -495.360595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.360595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.360595 (E_RNA) where: Base-Base interactions energy: -330.785 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.096 local terms energy: -164.479147 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -431.044062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.044062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.044062 (E_RNA) where: Base-Base interactions energy: -279.804 where: short stacking energy: -134.492 Base-Backbone interact. energy: 1.139 local terms energy: -152.379143 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -33.456 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -428.697382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.697382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.697382 (E_RNA) where: Base-Base interactions energy: -280.026 where: short stacking energy: -122.281 Base-Backbone interact. energy: -0.225 local terms energy: -148.446442 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -30.619 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -403.011654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.011654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.011654 (E_RNA) where: Base-Base interactions energy: -265.194 where: short stacking energy: -120.549 Base-Backbone interact. energy: -0.295 local terms energy: -137.522592 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -396.380190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.380190 (E_RNA) where: Base-Base interactions energy: -261.010 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.492 local terms energy: -134.878137 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -369.183228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.183228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.183228 (E_RNA) where: Base-Base interactions energy: -236.507 where: short stacking energy: -105.418 Base-Backbone interact. energy: -0.289 local terms energy: -132.387016 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -320.244101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.244101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.244101 (E_RNA) where: Base-Base interactions energy: -207.032 where: short stacking energy: -104.853 Base-Backbone interact. energy: 0.016 local terms energy: -113.228468 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -259.015041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.015041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.015041 (E_RNA) where: Base-Base interactions energy: -151.068 where: short stacking energy: -65.531 Base-Backbone interact. energy: -0.286 local terms energy: -107.661098 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -3.135 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -532.136578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.136578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.136578 (E_RNA) where: Base-Base interactions energy: -351.744 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.805 local terms energy: -179.587705 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -492.599026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.599026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599026 (E_RNA) where: Base-Base interactions energy: -319.936 where: short stacking energy: -153.408 Base-Backbone interact. energy: -1.525 local terms energy: -171.138032 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -48.469 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: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -507.161992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.161992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.161992 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -155.328 Base-Backbone interact. energy: -1.096 local terms energy: -185.986389 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -48.792 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -425.509499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.509499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.509499 (E_RNA) where: Base-Base interactions energy: -271.300 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.978 local terms energy: -153.231073 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -413.665040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.665040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.665040 (E_RNA) where: Base-Base interactions energy: -269.808 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.090 local terms energy: -143.766543 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -30.667 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: 340 Temperature: 1.150000 Total energy: -422.398714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.398714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.398714 (E_RNA) where: Base-Base interactions energy: -274.665 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.803 local terms energy: -146.930039 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -376.167148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.167148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.167148 (E_RNA) where: Base-Base interactions energy: -257.353 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.236 local terms energy: -118.578139 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -14.978 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: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -381.806666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.806666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.806666 (E_RNA) where: Base-Base interactions energy: -250.879 where: short stacking energy: -101.724 Base-Backbone interact. energy: 0.184 local terms energy: -131.111908 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -25.198 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: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -322.899965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.899965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.899965 (E_RNA) where: Base-Base interactions energy: -216.854 where: short stacking energy: -98.336 Base-Backbone interact. energy: 0.032 local terms energy: -106.077973 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -264.909850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.909850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.909850 (E_RNA) where: Base-Base interactions energy: -154.415 where: short stacking energy: -69.710 Base-Backbone interact. energy: 0.628 local terms energy: -111.123537 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -19.962 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -534.109168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.109168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.109168 (E_RNA) where: Base-Base interactions energy: -358.512 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.639 local terms energy: -174.957739 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -510.870134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.870134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.870134 (E_RNA) where: Base-Base interactions energy: -337.442 where: short stacking energy: -152.362 Base-Backbone interact. energy: 0.003 local terms energy: -173.430575 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -499.756627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.756627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.756627 (E_RNA) where: Base-Base interactions energy: -319.211 where: short stacking energy: -150.483 Base-Backbone interact. energy: -1.738 local terms energy: -178.807532 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -433.531982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.531982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.531982 (E_RNA) where: Base-Base interactions energy: -285.706 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.272 local terms energy: -147.554185 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -426.650650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.650650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.650650 (E_RNA) where: Base-Base interactions energy: -272.039 where: short stacking energy: -127.796 Base-Backbone interact. energy: 0.610 local terms energy: -155.221823 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -391.115152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.115152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.115152 (E_RNA) where: Base-Base interactions energy: -251.203 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.185 local terms energy: -139.727001 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -23.610 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: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -387.892266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.892266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.892266 (E_RNA) where: Base-Base interactions energy: -239.344 where: short stacking energy: -101.735 Base-Backbone interact. energy: 0.162 local terms energy: -148.710168 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -351.164630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.164630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164630 (E_RNA) where: Base-Base interactions energy: -223.258 where: short stacking energy: -105.348 Base-Backbone interact. energy: -0.461 local terms energy: -127.445607 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -19.055 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -372.993560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.993560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.993560 (E_RNA) where: Base-Base interactions energy: -238.795 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.160 local terms energy: -134.038736 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -269.789376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.789376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.789376 (E_RNA) where: Base-Base interactions energy: -151.349 where: short stacking energy: -80.061 Base-Backbone interact. energy: -0.123 local terms energy: -118.317528 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -19.972 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: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -535.793575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.793575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.793575 (E_RNA) where: Base-Base interactions energy: -362.479 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.771 local terms energy: -172.542881 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -510.420450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.420450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.420450 (E_RNA) where: Base-Base interactions energy: -342.528 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.682 local terms energy: -167.210622 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -46.036 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: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -503.282889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.282889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.282889 (E_RNA) where: Base-Base interactions energy: -338.204 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.521 local terms energy: -164.557347 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -47.690 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: 342 Temperature: 1.050000 Total energy: -453.277784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.277784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.277784 (E_RNA) where: Base-Base interactions energy: -287.190 where: short stacking energy: -137.032 Base-Backbone interact. energy: -0.991 local terms energy: -165.096102 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -41.531 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -422.285265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.285265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.285265 (E_RNA) where: Base-Base interactions energy: -282.888 where: short stacking energy: -129.022 Base-Backbone interact. energy: -0.407 local terms energy: -138.990495 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -394.650324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.650324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.650324 (E_RNA) where: Base-Base interactions energy: -258.964 where: short stacking energy: -117.782 Base-Backbone interact. energy: -0.450 local terms energy: -135.236361 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -23.556 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -403.940655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.940655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.940655 (E_RNA) where: Base-Base interactions energy: -263.047 where: short stacking energy: -108.522 Base-Backbone interact. energy: -0.060 local terms energy: -140.834237 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -345.110957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.110957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.110957 (E_RNA) where: Base-Base interactions energy: -227.129 where: short stacking energy: -100.359 Base-Backbone interact. energy: 0.127 local terms energy: -118.109706 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -18.332 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -364.440628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.440628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.440628 (E_RNA) where: Base-Base interactions energy: -250.343 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.616 local terms energy: -113.481802 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -269.112432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.112432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.112432 (E_RNA) where: Base-Base interactions energy: -155.200 where: short stacking energy: -67.184 Base-Backbone interact. energy: -0.375 local terms energy: -113.537282 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -558.861886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.861886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861886 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -148.538 Base-Backbone interact. energy: -1.466 local terms energy: -172.737855 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -499.326644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.326644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.326644 (E_RNA) where: Base-Base interactions energy: -328.444 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.564 local terms energy: -170.318032 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -483.645330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.645330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645330 (E_RNA) where: Base-Base interactions energy: -321.208 where: short stacking energy: -158.125 Base-Backbone interact. energy: 0.653 local terms energy: -163.091032 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -437.776784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.776784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.776784 (E_RNA) where: Base-Base interactions energy: -287.594 where: short stacking energy: -129.457 Base-Backbone interact. energy: -0.775 local terms energy: -149.407779 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -406.468498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.468498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.468498 (E_RNA) where: Base-Base interactions energy: -268.865 where: short stacking energy: -116.386 Base-Backbone interact. energy: -0.232 local terms energy: -137.371363 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -416.275453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.275453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.275453 (E_RNA) where: Base-Base interactions energy: -272.188 where: short stacking energy: -113.617 Base-Backbone interact. energy: -0.281 local terms energy: -143.806469 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -393.839108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.839108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.839108 (E_RNA) where: Base-Base interactions energy: -261.459 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.234 local terms energy: -132.145992 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -26.532 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -333.871037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.871037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.871037 (E_RNA) where: Base-Base interactions energy: -215.829 where: short stacking energy: -82.648 Base-Backbone interact. energy: -1.400 local terms energy: -116.641925 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -10.433 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: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -338.756182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.756182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.756182 (E_RNA) where: Base-Base interactions energy: -220.250 where: short stacking energy: -108.578 Base-Backbone interact. energy: -0.714 local terms energy: -117.792459 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -28.659 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: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -265.649898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.649898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.649898 (E_RNA) where: Base-Base interactions energy: -167.856 where: short stacking energy: -76.387 Base-Backbone interact. energy: -1.116 local terms energy: -96.677068 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -553.550430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550430 (E_RNA) where: Base-Base interactions energy: -376.903 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.975 local terms energy: -175.672281 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -509.584963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.584963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.584963 (E_RNA) where: Base-Base interactions energy: -344.433 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.193 local terms energy: -164.959740 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -493.797571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.797571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.797571 (E_RNA) where: Base-Base interactions energy: -305.862 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.636 local terms energy: -187.299926 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -54.022 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -454.641130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.641130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.641130 (E_RNA) where: Base-Base interactions energy: -294.177 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.409 local terms energy: -160.054810 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -418.435743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.435743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.435743 (E_RNA) where: Base-Base interactions energy: -264.808 where: short stacking energy: -111.749 Base-Backbone interact. energy: 0.066 local terms energy: -153.694152 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -27.202 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: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -391.893029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.893029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.893029 (E_RNA) where: Base-Base interactions energy: -256.298 where: short stacking energy: -118.947 Base-Backbone interact. energy: -1.378 local terms energy: -134.216653 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -25.579 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -389.336668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.336668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.336668 (E_RNA) where: Base-Base interactions energy: -247.848 where: short stacking energy: -111.209 Base-Backbone interact. energy: -0.252 local terms energy: -141.237513 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -30.562 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: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -329.141125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.141125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.141125 (E_RNA) where: Base-Base interactions energy: -208.620 where: short stacking energy: -101.817 Base-Backbone interact. energy: -0.496 local terms energy: -120.025162 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -281.215690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.215690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.215690 (E_RNA) where: Base-Base interactions energy: -170.515 where: short stacking energy: -77.286 Base-Backbone interact. energy: -0.383 local terms energy: -110.317777 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -7.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -294.667428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.667428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.667428 (E_RNA) where: Base-Base interactions energy: -170.825 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.120 local terms energy: -123.722483 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.480 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -548.468308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.468308 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -154.530 Base-Backbone interact. energy: -1.367 local terms energy: -166.498685 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -537.354515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.354515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.354515 (E_RNA) where: Base-Base interactions energy: -355.273 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.365 local terms energy: -181.716300 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -499.673122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.673122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.673122 (E_RNA) where: Base-Base interactions energy: -329.869 where: short stacking energy: -150.587 Base-Backbone interact. energy: -1.182 local terms energy: -168.621619 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -460.435721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.435721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.435721 (E_RNA) where: Base-Base interactions energy: -299.808 where: short stacking energy: -127.717 Base-Backbone interact. energy: -0.649 local terms energy: -159.978527 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -433.766568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.766568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.766568 (E_RNA) where: Base-Base interactions energy: -276.608 where: short stacking energy: -127.582 Base-Backbone interact. energy: -1.409 local terms energy: -155.749544 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -435.312419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.312419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.312419 (E_RNA) where: Base-Base interactions energy: -282.109 where: short stacking energy: -124.167 Base-Backbone interact. energy: -1.099 local terms energy: -152.105097 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -385.738245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.738245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.738245 (E_RNA) where: Base-Base interactions energy: -256.446 where: short stacking energy: -108.993 Base-Backbone interact. energy: -0.993 local terms energy: -128.299537 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -21.482 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: 345 Temperature: 1.250000 Total energy: -331.646795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.646795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.646795 (E_RNA) where: Base-Base interactions energy: -206.208 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.251 local terms energy: -125.187864 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -26.847 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -274.527874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.527874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.527874 (E_RNA) where: Base-Base interactions energy: -151.477 where: short stacking energy: -74.687 Base-Backbone interact. energy: 1.277 local terms energy: -124.328251 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -273.666115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.666115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.666115 (E_RNA) where: Base-Base interactions energy: -157.582 where: short stacking energy: -74.947 Base-Backbone interact. energy: -0.659 local terms energy: -115.425314 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.162 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: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -535.568634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.568634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.568634 (E_RNA) where: Base-Base interactions energy: -356.424 where: short stacking energy: -147.271 Base-Backbone interact. energy: -1.341 local terms energy: -177.803919 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -512.879448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.879448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.879448 (E_RNA) where: Base-Base interactions energy: -336.162 where: short stacking energy: -151.581 Base-Backbone interact. energy: -1.368 local terms energy: -175.349759 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -492.210420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.210420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210420 (E_RNA) where: Base-Base interactions energy: -323.023 where: short stacking energy: -143.850 Base-Backbone interact. energy: -2.140 local terms energy: -167.047002 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -447.361098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.361098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.361098 (E_RNA) where: Base-Base interactions energy: -299.610 where: short stacking energy: -119.951 Base-Backbone interact. energy: -0.286 local terms energy: -147.464843 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -437.096077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.096077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.096077 (E_RNA) where: Base-Base interactions energy: -277.215 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.796 local terms energy: -159.085060 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -404.704972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.704972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.704972 (E_RNA) where: Base-Base interactions energy: -265.223 where: short stacking energy: -114.760 Base-Backbone interact. energy: -0.059 local terms energy: -139.423136 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -398.758928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.758928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.758928 (E_RNA) where: Base-Base interactions energy: -253.864 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.017 local terms energy: -144.877792 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -30.534 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: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -355.966942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.966942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.966942 (E_RNA) where: Base-Base interactions energy: -224.173 where: short stacking energy: -101.006 Base-Backbone interact. energy: -1.423 local terms energy: -130.370121 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -299.095385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.095385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.095385 (E_RNA) where: Base-Base interactions energy: -174.722 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.463 local terms energy: -123.910116 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -267.849525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.849525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.849525 (E_RNA) where: Base-Base interactions energy: -160.251 where: short stacking energy: -76.929 Base-Backbone interact. energy: -0.681 local terms energy: -106.917818 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -9.816 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: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -529.472473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.472473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.472473 (E_RNA) where: Base-Base interactions energy: -356.401 where: short stacking energy: -149.243 Base-Backbone interact. energy: -1.179 local terms energy: -171.891942 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -520.753632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.753632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.753632 (E_RNA) where: Base-Base interactions energy: -344.547 where: short stacking energy: -162.247 Base-Backbone interact. energy: 0.141 local terms energy: -176.347627 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -519.260705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.260705 (E_RNA) where: Base-Base interactions energy: -339.653 where: short stacking energy: -154.671 Base-Backbone interact. energy: 0.731 local terms energy: -180.338825 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -455.940036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.940036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.940036 (E_RNA) where: Base-Base interactions energy: -302.766 where: short stacking energy: -131.553 Base-Backbone interact. energy: 0.116 local terms energy: -153.290464 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -33.277 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -418.698842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.698842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.698842 (E_RNA) where: Base-Base interactions energy: -269.592 where: short stacking energy: -121.985 Base-Backbone interact. energy: 0.008 local terms energy: -149.115639 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -35.478 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: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -418.308066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.308066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.308066 (E_RNA) where: Base-Base interactions energy: -271.374 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.527 local terms energy: -146.407079 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -385.210021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.210021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.210021 (E_RNA) where: Base-Base interactions energy: -235.191 where: short stacking energy: -99.544 Base-Backbone interact. energy: 0.498 local terms energy: -150.516961 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -24.327 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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -374.114790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.114790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.114790 (E_RNA) where: Base-Base interactions energy: -235.858 where: short stacking energy: -114.269 Base-Backbone interact. energy: 0.806 local terms energy: -139.063052 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -268.559442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.559442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.559442 (E_RNA) where: Base-Base interactions energy: -152.106 where: short stacking energy: -76.134 Base-Backbone interact. energy: -0.348 local terms energy: -116.104600 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -14.570 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: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -277.051586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.051586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.051586 (E_RNA) where: Base-Base interactions energy: -164.392 where: short stacking energy: -83.550 Base-Backbone interact. energy: -0.279 local terms energy: -112.380481 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -544.209364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.209364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.209364 (E_RNA) where: Base-Base interactions energy: -358.334 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.512 local terms energy: -185.364203 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -60.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -513.744594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.744594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744594 (E_RNA) where: Base-Base interactions energy: -358.362 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.364 local terms energy: -155.018597 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -529.990424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.990424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.990424 (E_RNA) where: Base-Base interactions energy: -359.324 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.556 local terms energy: -170.110322 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -42.675 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -434.797784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.797784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.797784 (E_RNA) where: Base-Base interactions energy: -279.976 where: short stacking energy: -139.730 Base-Backbone interact. energy: -0.377 local terms energy: -154.444796 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -446.736308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.736308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.736308 (E_RNA) where: Base-Base interactions energy: -286.286 where: short stacking energy: -131.962 Base-Backbone interact. energy: -0.339 local terms energy: -160.111873 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -40.802 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: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -411.439045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.439045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.439045 (E_RNA) where: Base-Base interactions energy: -275.393 where: short stacking energy: -122.554 Base-Backbone interact. energy: -0.525 local terms energy: -135.520994 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -401.854020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.854020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.854020 (E_RNA) where: Base-Base interactions energy: -276.309 where: short stacking energy: -113.838 Base-Backbone interact. energy: -1.289 local terms energy: -124.256749 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -332.696216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.696216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.696216 (E_RNA) where: Base-Base interactions energy: -207.878 where: short stacking energy: -87.784 Base-Backbone interact. energy: -0.583 local terms energy: -124.234839 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -24.598 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -282.901694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.901694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.901694 (E_RNA) where: Base-Base interactions energy: -160.987 where: short stacking energy: -70.938 Base-Backbone interact. energy: 0.268 local terms energy: -122.183142 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -267.663212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.663212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.663212 (E_RNA) where: Base-Base interactions energy: -149.630 where: short stacking energy: -68.674 Base-Backbone interact. energy: -0.100 local terms energy: -117.933228 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -530.799156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.799156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.799156 (E_RNA) where: Base-Base interactions energy: -343.943 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.473 local terms energy: -186.383184 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -526.728211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.728211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.728211 (E_RNA) where: Base-Base interactions energy: -350.848 where: short stacking energy: -157.946 Base-Backbone interact. energy: 1.366 local terms energy: -177.245516 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -44.775 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -490.682907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.682907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.682907 (E_RNA) where: Base-Base interactions energy: -327.292 where: short stacking energy: -138.933 Base-Backbone interact. energy: -1.039 local terms energy: -162.351953 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -441.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.915885 (E_RNA) where: Base-Base interactions energy: -291.312 where: short stacking energy: -129.538 Base-Backbone interact. energy: -0.179 local terms energy: -150.425599 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -415.991190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.991190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.991190 (E_RNA) where: Base-Base interactions energy: -259.690 where: short stacking energy: -112.211 Base-Backbone interact. energy: 1.479 local terms energy: -157.780674 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -395.503400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.503400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.503400 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.456 local terms energy: -136.552506 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -23.065 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -388.562445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.562445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.562445 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -103.883 Base-Backbone interact. energy: -1.121 local terms energy: -139.890818 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -22.301 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -366.790546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.790546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.790546 (E_RNA) where: Base-Base interactions energy: -227.553 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.955 local terms energy: -138.282796 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -274.988429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.988429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.988429 (E_RNA) where: Base-Base interactions energy: -164.107 where: short stacking energy: -83.168 Base-Backbone interact. energy: 1.083 local terms energy: -111.965202 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -14.146 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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -264.080580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.080580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.080580 (E_RNA) where: Base-Base interactions energy: -156.984 where: short stacking energy: -76.738 Base-Backbone interact. energy: 0.117 local terms energy: -107.213815 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -539.640186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.640186 (E_RNA) where: Base-Base interactions energy: -355.330 where: short stacking energy: -163.419 Base-Backbone interact. energy: 0.246 local terms energy: -184.555917 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -543.580819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.580819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.580819 (E_RNA) where: Base-Base interactions energy: -353.760 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.280 local terms energy: -189.540200 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -501.840415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.840415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.840415 (E_RNA) where: Base-Base interactions energy: -331.770 where: short stacking energy: -147.554 Base-Backbone interact. energy: -1.987 local terms energy: -168.083333 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -426.358041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.358041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.358041 (E_RNA) where: Base-Base interactions energy: -282.191 where: short stacking energy: -118.637 Base-Backbone interact. energy: -0.761 local terms energy: -143.406243 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -418.953758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.953758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.953758 (E_RNA) where: Base-Base interactions energy: -279.128 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.743 local terms energy: -139.082861 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -403.850726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.850726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.850726 (E_RNA) where: Base-Base interactions energy: -270.291 where: short stacking energy: -120.971 Base-Backbone interact. energy: -1.651 local terms energy: -131.909047 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -29.726 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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -389.551140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.551140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.551140 (E_RNA) where: Base-Base interactions energy: -253.834 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.106 local terms energy: -135.611638 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -386.617780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.617780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.617780 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -110.121 Base-Backbone interact. energy: -1.030 local terms energy: -136.690762 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -26.613 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -282.819692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.819692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.819692 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -82.486 Base-Backbone interact. energy: -0.450 local terms energy: -121.530888 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -281.794845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.794845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.794845 (E_RNA) where: Base-Base interactions energy: -156.794 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.539 local terms energy: -124.461627 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -520.212493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.212493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.212493 (E_RNA) where: Base-Base interactions energy: -345.140 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.687 local terms energy: -174.385732 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.691 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -514.705528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.705528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.705528 (E_RNA) where: Base-Base interactions energy: -334.215 where: short stacking energy: -160.022 Base-Backbone interact. energy: -1.657 local terms energy: -178.833627 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -52.536 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: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -501.090996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.090996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.090996 (E_RNA) where: Base-Base interactions energy: -332.590 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.946 local terms energy: -167.555150 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -447.713209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.713209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.713209 (E_RNA) where: Base-Base interactions energy: -293.923 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.868 local terms energy: -152.921786 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -33.887 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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -417.832946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.832946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.832946 (E_RNA) where: Base-Base interactions energy: -272.916 where: short stacking energy: -130.104 Base-Backbone interact. energy: -0.709 local terms energy: -144.208507 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -441.606176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.606176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.606176 (E_RNA) where: Base-Base interactions energy: -288.030 where: short stacking energy: -128.199 Base-Backbone interact. energy: -2.270 local terms energy: -151.305567 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -36.567 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: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -416.198264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.198264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.198264 (E_RNA) where: Base-Base interactions energy: -290.944 where: short stacking energy: -121.211 Base-Backbone interact. energy: 1.123 local terms energy: -126.377669 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -347.868284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.868284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.868284 (E_RNA) where: Base-Base interactions energy: -224.116 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.172 local terms energy: -123.579960 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -281.717472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.717472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.717472 (E_RNA) where: Base-Base interactions energy: -171.556 where: short stacking energy: -84.496 Base-Backbone interact. energy: 0.953 local terms energy: -111.114722 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -289.892862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.892862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.892862 (E_RNA) where: Base-Base interactions energy: -169.225 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.797 local terms energy: -119.871241 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -533.896411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.896411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896411 (E_RNA) where: Base-Base interactions energy: -354.337 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.658 local terms energy: -178.900935 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -517.454756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454756 (E_RNA) where: Base-Base interactions energy: -340.551 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.113 local terms energy: -176.790685 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -505.436858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.436858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.436858 (E_RNA) where: Base-Base interactions energy: -340.706 where: short stacking energy: -135.853 Base-Backbone interact. energy: -0.590 local terms energy: -164.140416 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -440.801127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.801127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.801127 (E_RNA) where: Base-Base interactions energy: -298.810 where: short stacking energy: -139.548 Base-Backbone interact. energy: -0.824 local terms energy: -141.167162 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -426.908028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.908028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.908028 (E_RNA) where: Base-Base interactions energy: -269.774 where: short stacking energy: -126.807 Base-Backbone interact. energy: -1.269 local terms energy: -155.865663 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -31.992 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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -397.293329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.293329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.293329 (E_RNA) where: Base-Base interactions energy: -262.274 where: short stacking energy: -107.804 Base-Backbone interact. energy: -0.731 local terms energy: -134.288248 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -25.317 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -373.210340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.210340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.210340 (E_RNA) where: Base-Base interactions energy: -244.620 where: short stacking energy: -104.375 Base-Backbone interact. energy: -1.862 local terms energy: -126.728090 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -385.849861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.849861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.849861 (E_RNA) where: Base-Base interactions energy: -261.407 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.065 local terms energy: -124.377273 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -300.704059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.704059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.704059 (E_RNA) where: Base-Base interactions energy: -185.264 where: short stacking energy: -82.138 Base-Backbone interact. energy: 0.096 local terms energy: -115.536429 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -266.573571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.573571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.573571 (E_RNA) where: Base-Base interactions energy: -158.492 where: short stacking energy: -76.093 Base-Backbone interact. energy: -1.338 local terms energy: -106.743194 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.383 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: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -524.804577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.804577 (E_RNA) where: Base-Base interactions energy: -351.898 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.415 local terms energy: -172.491496 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -519.147053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.147053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.147053 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.182 local terms energy: -177.392771 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -51.642 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: 353 Temperature: 1.000000 Total energy: -511.877231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.877231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877231 (E_RNA) where: Base-Base interactions energy: -361.025 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.818 local terms energy: -150.033810 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -441.441250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.441250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.441250 (E_RNA) where: Base-Base interactions energy: -280.530 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.542 local terms energy: -160.369318 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -412.467063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.467063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.467063 (E_RNA) where: Base-Base interactions energy: -268.987 where: short stacking energy: -110.589 Base-Backbone interact. energy: -0.524 local terms energy: -142.956181 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -21.774 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -403.012376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.012376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.012376 (E_RNA) where: Base-Base interactions energy: -258.654 where: short stacking energy: -119.111 Base-Backbone interact. energy: 0.003 local terms energy: -144.361454 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -23.821 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -386.146225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.146225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.146225 (E_RNA) where: Base-Base interactions energy: -260.079 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.239 local terms energy: -125.827684 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -20.280 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -398.683603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.683603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.683603 (E_RNA) where: Base-Base interactions energy: -272.855 where: short stacking energy: -114.032 Base-Backbone interact. energy: 2.481 local terms energy: -128.309273 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -296.221171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.221171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.221171 (E_RNA) where: Base-Base interactions energy: -170.344 where: short stacking energy: -76.553 Base-Backbone interact. energy: -1.214 local terms energy: -124.662520 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -280.695873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.695873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.695873 (E_RNA) where: Base-Base interactions energy: -162.001 where: short stacking energy: -71.680 Base-Backbone interact. energy: 0.048 local terms energy: -118.743245 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -9.419 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: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -540.538588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538588 (E_RNA) where: Base-Base interactions energy: -366.776 where: short stacking energy: -149.210 Base-Backbone interact. energy: 1.411 local terms energy: -175.173639 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -524.426014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.426014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.426014 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.369 local terms energy: -187.204729 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.794 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -522.313130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.313130 (E_RNA) where: Base-Base interactions energy: -339.571 where: short stacking energy: -156.454 Base-Backbone interact. energy: 0.463 local terms energy: -183.205422 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -440.201647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.201647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.201647 (E_RNA) where: Base-Base interactions energy: -284.936 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.521 local terms energy: -154.744732 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -32.554 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: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -406.400199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.400199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.400199 (E_RNA) where: Base-Base interactions energy: -282.845 where: short stacking energy: -115.143 Base-Backbone interact. energy: 0.068 local terms energy: -123.623533 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -23.339 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -403.963461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.963461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.963461 (E_RNA) where: Base-Base interactions energy: -256.648 where: short stacking energy: -105.625 Base-Backbone interact. energy: 0.197 local terms energy: -147.512466 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -23.908 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -398.823041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.823041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.823041 (E_RNA) where: Base-Base interactions energy: -250.671 where: short stacking energy: -107.270 Base-Backbone interact. energy: -0.849 local terms energy: -147.302638 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -26.221 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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -385.200010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.200010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.200010 (E_RNA) where: Base-Base interactions energy: -248.146 where: short stacking energy: -103.939 Base-Backbone interact. energy: 3.826 local terms energy: -140.880066 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -281.846209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.846209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.846209 (E_RNA) where: Base-Base interactions energy: -160.710 where: short stacking energy: -78.128 Base-Backbone interact. energy: -0.448 local terms energy: -120.687886 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -267.468378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.468378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.468378 (E_RNA) where: Base-Base interactions energy: -145.506 where: short stacking energy: -61.601 Base-Backbone interact. energy: 0.155 local terms energy: -122.117588 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -11.551 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -545.060170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.060170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060170 (E_RNA) where: Base-Base interactions energy: -370.054 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.615 local terms energy: -174.391268 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -528.176637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.176637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.176637 (E_RNA) where: Base-Base interactions energy: -360.581 where: short stacking energy: -151.377 Base-Backbone interact. energy: -1.035 local terms energy: -166.560908 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -506.889321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.889321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.889321 (E_RNA) where: Base-Base interactions energy: -327.825 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.783 local terms energy: -178.281425 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -450.247625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.247625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.247625 (E_RNA) where: Base-Base interactions energy: -293.446 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.426 local terms energy: -156.375332 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -410.086096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.086096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.086096 (E_RNA) where: Base-Base interactions energy: -264.249 where: short stacking energy: -118.986 Base-Backbone interact. energy: -1.766 local terms energy: -144.070604 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -33.091 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: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -432.910819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.910819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.910819 (E_RNA) where: Base-Base interactions energy: -280.613 where: short stacking energy: -129.164 Base-Backbone interact. energy: -0.937 local terms energy: -151.360849 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -38.288 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -375.821032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.821032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.821032 (E_RNA) where: Base-Base interactions energy: -234.937 where: short stacking energy: -105.326 Base-Backbone interact. energy: -0.038 local terms energy: -140.846465 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -385.931043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.931043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.931043 (E_RNA) where: Base-Base interactions energy: -248.754 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.640 local terms energy: -136.537138 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -285.995381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.995381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.995381 (E_RNA) where: Base-Base interactions energy: -163.053 where: short stacking energy: -88.383 Base-Backbone interact. energy: -0.591 local terms energy: -122.350909 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -271.703892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.703892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.703892 (E_RNA) where: Base-Base interactions energy: -155.375 where: short stacking energy: -76.425 Base-Backbone interact. energy: 0.282 local terms energy: -116.611691 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -18.886 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -539.831279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.831279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.831279 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.419 local terms energy: -183.655670 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -514.246711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.246711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.246711 (E_RNA) where: Base-Base interactions energy: -336.159 where: short stacking energy: -141.513 Base-Backbone interact. energy: -1.519 local terms energy: -176.569086 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -520.816418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.816418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.816418 (E_RNA) where: Base-Base interactions energy: -327.185 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.302 local terms energy: -193.329526 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -461.034698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.034698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.034698 (E_RNA) where: Base-Base interactions energy: -310.496 where: short stacking energy: -134.192 Base-Backbone interact. energy: -1.408 local terms energy: -149.130208 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -412.852527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.852527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.852527 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -123.847 Base-Backbone interact. energy: -0.102 local terms energy: -148.655425 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -407.315813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.315813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.315813 (E_RNA) where: Base-Base interactions energy: -258.935 where: short stacking energy: -116.577 Base-Backbone interact. energy: 0.243 local terms energy: -148.623424 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -384.196209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.196209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.196209 (E_RNA) where: Base-Base interactions energy: -257.920 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.323 local terms energy: -125.952923 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -24.181 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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -383.478019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.478019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478019 (E_RNA) where: Base-Base interactions energy: -257.354 where: short stacking energy: -103.271 Base-Backbone interact. energy: -0.003 local terms energy: -126.120294 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -23.066 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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -287.063037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.063037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.063037 (E_RNA) where: Base-Base interactions energy: -186.347 where: short stacking energy: -81.254 Base-Backbone interact. energy: 2.526 local terms energy: -103.242080 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -15.060 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -273.828281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.828281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.828281 (E_RNA) where: Base-Base interactions energy: -165.088 where: short stacking energy: -78.077 Base-Backbone interact. energy: -0.320 local terms energy: -108.420693 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -8.482 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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -549.144115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.144115 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.843 local terms energy: -176.237171 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -522.708542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.708542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.708542 (E_RNA) where: Base-Base interactions energy: -341.359 where: short stacking energy: -167.046 Base-Backbone interact. energy: -1.940 local terms energy: -179.410186 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.177 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: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -512.975771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.975771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.975771 (E_RNA) where: Base-Base interactions energy: -341.505 where: short stacking energy: -148.844 Base-Backbone interact. energy: -1.593 local terms energy: -169.877844 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -425.507359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.507359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.507359 (E_RNA) where: Base-Base interactions energy: -273.974 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.105 local terms energy: -151.427867 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -35.070 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -419.282940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.282940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.282940 (E_RNA) where: Base-Base interactions energy: -276.488 where: short stacking energy: -125.643 Base-Backbone interact. energy: -1.541 local terms energy: -141.253746 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -425.312153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.312153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.312153 (E_RNA) where: Base-Base interactions energy: -284.514 where: short stacking energy: -133.878 Base-Backbone interact. energy: 0.671 local terms energy: -141.468954 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -409.292936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.292936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.292936 (E_RNA) where: Base-Base interactions energy: -270.986 where: short stacking energy: -131.647 Base-Backbone interact. energy: 0.582 local terms energy: -138.889104 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -374.846093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.846093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.846093 (E_RNA) where: Base-Base interactions energy: -237.870 where: short stacking energy: -106.089 Base-Backbone interact. energy: 0.322 local terms energy: -137.298018 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -27.406 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -295.936156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.936156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.936156 (E_RNA) where: Base-Base interactions energy: -167.741 where: short stacking energy: -95.592 Base-Backbone interact. energy: 0.146 local terms energy: -128.341394 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -263.908708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.908708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.908708 (E_RNA) where: Base-Base interactions energy: -144.249 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.292 local terms energy: -119.367424 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -526.390357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.390357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390357 (E_RNA) where: Base-Base interactions energy: -343.430 where: short stacking energy: -144.788 Base-Backbone interact. energy: 0.520 local terms energy: -183.480493 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -523.671089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.671089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.671089 (E_RNA) where: Base-Base interactions energy: -338.387 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.158 local terms energy: -185.126192 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -520.434042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.434042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.434042 (E_RNA) where: Base-Base interactions energy: -359.088 where: short stacking energy: -160.872 Base-Backbone interact. energy: 0.733 local terms energy: -162.079423 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -429.427767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.427767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.427767 (E_RNA) where: Base-Base interactions energy: -281.414 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.580 local terms energy: -147.433659 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -427.378943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.378943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.378943 (E_RNA) where: Base-Base interactions energy: -285.140 where: short stacking energy: -119.695 Base-Backbone interact. energy: -1.947 local terms energy: -140.291717 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -408.923202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.923202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.923202 (E_RNA) where: Base-Base interactions energy: -257.805 where: short stacking energy: -119.166 Base-Backbone interact. energy: 0.227 local terms energy: -151.344937 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -20.501 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -378.293593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.293593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.293593 (E_RNA) where: Base-Base interactions energy: -242.320 where: short stacking energy: -107.405 Base-Backbone interact. energy: 2.194 local terms energy: -138.167703 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -24.877 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -389.877215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.877215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.877215 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -103.500 Base-Backbone interact. energy: 0.982 local terms energy: -133.186182 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -283.255711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.255711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.255711 (E_RNA) where: Base-Base interactions energy: -164.913 where: short stacking energy: -73.026 Base-Backbone interact. energy: 0.032 local terms energy: -118.374462 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -8.993 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: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -263.280307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.280307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.280307 (E_RNA) where: Base-Base interactions energy: -148.087 where: short stacking energy: -70.212 Base-Backbone interact. energy: -0.608 local terms energy: -114.584506 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -531.939019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.939019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.939019 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.645 local terms energy: -173.250598 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -514.944902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.944902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.944902 (E_RNA) where: Base-Base interactions energy: -342.524 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.592 local terms energy: -171.828378 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -51.841 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: 359 Temperature: 1.000000 Total energy: -517.937500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.937500 (E_RNA) where: Base-Base interactions energy: -339.783 where: short stacking energy: -153.759 Base-Backbone interact. energy: 0.155 local terms energy: -178.309181 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -440.364766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.364766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.364766 (E_RNA) where: Base-Base interactions energy: -277.929 where: short stacking energy: -137.538 Base-Backbone interact. energy: -0.569 local terms energy: -161.866692 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -31.389 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -419.457505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.457505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.457505 (E_RNA) where: Base-Base interactions energy: -284.962 where: short stacking energy: -125.189 Base-Backbone interact. energy: -0.448 local terms energy: -134.047288 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -24.846 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -413.319897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.319897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.319897 (E_RNA) where: Base-Base interactions energy: -256.327 where: short stacking energy: -117.837 Base-Backbone interact. energy: -1.729 local terms energy: -155.263898 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -394.521978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.521978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.521978 (E_RNA) where: Base-Base interactions energy: -265.042 where: short stacking energy: -103.246 Base-Backbone interact. energy: -0.677 local terms energy: -128.803087 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -381.124208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.124208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.124208 (E_RNA) where: Base-Base interactions energy: -242.221 where: short stacking energy: -101.938 Base-Backbone interact. energy: -1.031 local terms energy: -137.871961 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -279.737994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.737994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.737994 (E_RNA) where: Base-Base interactions energy: -169.043 where: short stacking energy: -71.496 Base-Backbone interact. energy: -0.116 local terms energy: -110.578886 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -260.603453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.603453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.603453 (E_RNA) where: Base-Base interactions energy: -145.583 where: short stacking energy: -65.276 Base-Backbone interact. energy: 0.048 local terms energy: -115.068498 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -536.003332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.003332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.003332 (E_RNA) where: Base-Base interactions energy: -360.698 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.826 local terms energy: -174.479330 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -517.491249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.491249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.491249 (E_RNA) where: Base-Base interactions energy: -344.658 where: short stacking energy: -161.721 Base-Backbone interact. energy: 1.359 local terms energy: -174.191840 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -45.685 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -506.207852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.207852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.207852 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -148.231 Base-Backbone interact. energy: -0.952 local terms energy: -174.855155 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -438.089654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.089654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.089654 (E_RNA) where: Base-Base interactions energy: -274.288 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.250 local terms energy: -163.551904 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -405.840810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.840810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.840810 (E_RNA) where: Base-Base interactions energy: -260.806 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.374 local terms energy: -144.659945 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -29.734 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -388.409946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.409946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.409946 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.017 local terms energy: -123.461204 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.629 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -400.420601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.420601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.420601 (E_RNA) where: Base-Base interactions energy: -256.668 where: short stacking energy: -114.920 Base-Backbone interact. energy: -1.895 local terms energy: -141.857816 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -378.060226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.060226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.060226 (E_RNA) where: Base-Base interactions energy: -234.065 where: short stacking energy: -106.798 Base-Backbone interact. energy: -1.265 local terms energy: -142.730620 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.167 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: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -269.801575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.801575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.801575 (E_RNA) where: Base-Base interactions energy: -158.574 where: short stacking energy: -71.074 Base-Backbone interact. energy: -0.285 local terms energy: -110.942872 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -261.371382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.371382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.371382 (E_RNA) where: Base-Base interactions energy: -146.185 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.048 local terms energy: -115.138747 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -535.594628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.594628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594628 (E_RNA) where: Base-Base interactions energy: -352.608 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.685 local terms energy: -182.301196 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.529 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -530.787202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.787202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.787202 (E_RNA) where: Base-Base interactions energy: -353.274 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.616 local terms energy: -176.897715 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -505.163166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.163166 (E_RNA) where: Base-Base interactions energy: -317.516 where: short stacking energy: -148.143 Base-Backbone interact. energy: -1.548 local terms energy: -186.099527 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -53.236 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -428.795461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.795461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.795461 (E_RNA) where: Base-Base interactions energy: -277.306 where: short stacking energy: -123.327 Base-Backbone interact. energy: -0.841 local terms energy: -150.648114 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -420.317051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.317051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.317051 (E_RNA) where: Base-Base interactions energy: -272.794 where: short stacking energy: -131.488 Base-Backbone interact. energy: 1.422 local terms energy: -148.945140 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -406.448201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.448201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.448201 (E_RNA) where: Base-Base interactions energy: -267.679 where: short stacking energy: -111.508 Base-Backbone interact. energy: 1.873 local terms energy: -140.642323 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -26.094 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -398.568580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.568580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.568580 (E_RNA) where: Base-Base interactions energy: -259.479 where: short stacking energy: -119.678 Base-Backbone interact. energy: -0.300 local terms energy: -138.789586 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -372.273655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.273655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.273655 (E_RNA) where: Base-Base interactions energy: -244.317 where: short stacking energy: -107.606 Base-Backbone interact. energy: -1.511 local terms energy: -126.445949 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -268.361381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.361381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.361381 (E_RNA) where: Base-Base interactions energy: -166.695 where: short stacking energy: -75.062 Base-Backbone interact. energy: 2.115 local terms energy: -103.781443 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -6.416 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: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -264.298123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.298123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.298123 (E_RNA) where: Base-Base interactions energy: -155.177 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.197 local terms energy: -108.923883 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -11.662 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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -529.738471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.738471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.738471 (E_RNA) where: Base-Base interactions energy: -365.338 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.699 local terms energy: -163.702321 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -509.641064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.641064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.641064 (E_RNA) where: Base-Base interactions energy: -339.028 where: short stacking energy: -141.068 Base-Backbone interact. energy: -0.157 local terms energy: -170.456220 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -520.399510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.399510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.399510 (E_RNA) where: Base-Base interactions energy: -345.500 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.183 local terms energy: -174.716737 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -428.200145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.200145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.200145 (E_RNA) where: Base-Base interactions energy: -276.381 where: short stacking energy: -137.598 Base-Backbone interact. energy: -0.150 local terms energy: -151.669690 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -426.203695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.203695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.203695 (E_RNA) where: Base-Base interactions energy: -280.401 where: short stacking energy: -128.399 Base-Backbone interact. energy: -0.905 local terms energy: -144.897568 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -380.036082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.036082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.036082 (E_RNA) where: Base-Base interactions energy: -241.749 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.540 local terms energy: -137.747042 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -25.520 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -387.202243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.202243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.202243 (E_RNA) where: Base-Base interactions energy: -259.365 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.991 local terms energy: -126.846193 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -24.947 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -363.825896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.825896 (E_RNA) where: Base-Base interactions energy: -233.804 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.659 local terms energy: -129.362668 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -18.013 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: 362 Temperature: 1.300000 Total energy: -265.785565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.785565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.785565 (E_RNA) where: Base-Base interactions energy: -155.919 where: short stacking energy: -69.484 Base-Backbone interact. energy: -1.199 local terms energy: -108.667107 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -276.221229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.221229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.221229 (E_RNA) where: Base-Base interactions energy: -167.877 where: short stacking energy: -78.594 Base-Backbone interact. energy: -0.865 local terms energy: -107.479478 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -14.548 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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -541.117237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.117237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.117237 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.188 local terms energy: -182.053971 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -523.713044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.713044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.713044 (E_RNA) where: Base-Base interactions energy: -337.654 where: short stacking energy: -165.093 Base-Backbone interact. energy: -1.026 local terms energy: -185.032967 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -510.543432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.543432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.543432 (E_RNA) where: Base-Base interactions energy: -347.217 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.593 local terms energy: -162.733807 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -446.461543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.461543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.461543 (E_RNA) where: Base-Base interactions energy: -288.386 where: short stacking energy: -131.692 Base-Backbone interact. energy: 0.608 local terms energy: -158.682944 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -40.630 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: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -418.966450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.966450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.966450 (E_RNA) where: Base-Base interactions energy: -265.654 where: short stacking energy: -111.578 Base-Backbone interact. energy: 0.259 local terms energy: -153.572200 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -396.306395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.306395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.306395 (E_RNA) where: Base-Base interactions energy: -256.328 where: short stacking energy: -100.114 Base-Backbone interact. energy: -0.576 local terms energy: -139.403029 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -351.010910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.010910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.010910 (E_RNA) where: Base-Base interactions energy: -212.575 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.845 local terms energy: -137.590323 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -22.518 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -362.677705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.677705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.677705 (E_RNA) where: Base-Base interactions energy: -226.066 where: short stacking energy: -95.193 Base-Backbone interact. energy: 0.315 local terms energy: -136.926620 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -275.439336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.439336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.439336 (E_RNA) where: Base-Base interactions energy: -149.698 where: short stacking energy: -65.517 Base-Backbone interact. energy: -1.149 local terms energy: -124.592217 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -20.406 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -285.000205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.000205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.000205 (E_RNA) where: Base-Base interactions energy: -172.028 where: short stacking energy: -76.268 Base-Backbone interact. energy: 0.731 local terms energy: -113.703168 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -542.361175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.361175 (E_RNA) where: Base-Base interactions energy: -355.666 where: short stacking energy: -176.171 Base-Backbone interact. energy: -0.035 local terms energy: -186.660060 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -525.655879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.655879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.655879 (E_RNA) where: Base-Base interactions energy: -356.259 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.809 local terms energy: -168.586924 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -508.068468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.068468 (E_RNA) where: Base-Base interactions energy: -350.411 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.432 local terms energy: -157.225478 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -46.271 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -445.250600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.250600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.250600 (E_RNA) where: Base-Base interactions energy: -288.415 where: short stacking energy: -124.906 Base-Backbone interact. energy: 0.264 local terms energy: -157.100195 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -413.791425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.791425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.791425 (E_RNA) where: Base-Base interactions energy: -269.896 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.090 local terms energy: -143.804654 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -34.487 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: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -415.711788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.711788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.711788 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -118.128 Base-Backbone interact. energy: 0.175 local terms energy: -151.400946 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -387.382884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.382884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.382884 (E_RNA) where: Base-Base interactions energy: -250.458 where: short stacking energy: -109.404 Base-Backbone interact. energy: -0.407 local terms energy: -136.517217 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -16.188 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -332.399988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.399988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.399988 (E_RNA) where: Base-Base interactions energy: -204.932 where: short stacking energy: -93.994 Base-Backbone interact. energy: -0.595 local terms energy: -126.873731 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.672 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -300.380009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380009 (E_RNA) where: Base-Base interactions energy: -183.322 where: short stacking energy: -78.441 Base-Backbone interact. energy: -0.400 local terms energy: -116.657839 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -272.531205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.531205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.531205 (E_RNA) where: Base-Base interactions energy: -147.961 where: short stacking energy: -72.359 Base-Backbone interact. energy: -1.741 local terms energy: -122.829108 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -523.293354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.293354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.293354 (E_RNA) where: Base-Base interactions energy: -349.378 where: short stacking energy: -163.712 Base-Backbone interact. energy: -1.346 local terms energy: -172.569662 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -526.216657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.216657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216657 (E_RNA) where: Base-Base interactions energy: -352.694 where: short stacking energy: -148.944 Base-Backbone interact. energy: -2.153 local terms energy: -171.369406 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -523.385717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.385717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.385717 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.795 local terms energy: -165.529347 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -439.813298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.813298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.813298 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.374 local terms energy: -145.317039 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -41.011 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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -407.121414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.121414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.121414 (E_RNA) where: Base-Base interactions energy: -254.336 where: short stacking energy: -115.834 Base-Backbone interact. energy: -1.525 local terms energy: -151.260537 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -431.674730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.674730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.674730 (E_RNA) where: Base-Base interactions energy: -277.524 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.787 local terms energy: -153.364427 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -28.340 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: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -370.612644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.612644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.612644 (E_RNA) where: Base-Base interactions energy: -256.324 where: short stacking energy: -106.878 Base-Backbone interact. energy: 0.340 local terms energy: -114.628932 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -306.717747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.717747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.717747 (E_RNA) where: Base-Base interactions energy: -183.891 where: short stacking energy: -80.485 Base-Backbone interact. energy: 0.109 local terms energy: -122.936064 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -329.972965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.972965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.972965 (E_RNA) where: Base-Base interactions energy: -207.049 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.272 local terms energy: -122.652294 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -13.516 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: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -276.065514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.065514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.065514 (E_RNA) where: Base-Base interactions energy: -168.862 where: short stacking energy: -83.395 Base-Backbone interact. energy: 3.667 local terms energy: -110.869997 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -19.471 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: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -540.843989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.843989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.843989 (E_RNA) where: Base-Base interactions energy: -368.934 where: short stacking energy: -156.392 Base-Backbone interact. energy: -1.431 local terms energy: -170.478687 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -527.136431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.136431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.136431 (E_RNA) where: Base-Base interactions energy: -347.756 where: short stacking energy: -166.517 Base-Backbone interact. energy: 0.321 local terms energy: -179.701106 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -506.261591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.261591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.261591 (E_RNA) where: Base-Base interactions energy: -333.308 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.461 local terms energy: -172.492435 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -39.925 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -453.606677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.606677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.606677 (E_RNA) where: Base-Base interactions energy: -300.625 where: short stacking energy: -132.820 Base-Backbone interact. energy: -1.593 local terms energy: -151.388047 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -458.226824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.226824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.226824 (E_RNA) where: Base-Base interactions energy: -295.781 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.623 local terms energy: -161.823492 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -398.479545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.479545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.479545 (E_RNA) where: Base-Base interactions energy: -252.615 where: short stacking energy: -109.577 Base-Backbone interact. energy: -1.286 local terms energy: -144.578173 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -26.904 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: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -385.935988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.935988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.935988 (E_RNA) where: Base-Base interactions energy: -233.931 where: short stacking energy: -96.229 Base-Backbone interact. energy: -0.937 local terms energy: -151.068343 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -27.452 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: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -295.123741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.123741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.123741 (E_RNA) where: Base-Base interactions energy: -165.242 where: short stacking energy: -93.799 Base-Backbone interact. energy: -0.935 local terms energy: -128.946147 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -329.555049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.555049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.555049 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -89.001 Base-Backbone interact. energy: -0.406 local terms energy: -118.453705 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -263.340439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.340439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.340439 (E_RNA) where: Base-Base interactions energy: -151.711 where: short stacking energy: -78.711 Base-Backbone interact. energy: 1.958 local terms energy: -113.587339 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -546.504817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504817 (E_RNA) where: Base-Base interactions energy: -371.158 where: short stacking energy: -153.312 Base-Backbone interact. energy: -1.321 local terms energy: -174.025634 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -43.956 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: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -538.732525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.732525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.732525 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.621 local terms energy: -168.847792 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -520.117383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.117383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.117383 (E_RNA) where: Base-Base interactions energy: -341.324 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.071 local terms energy: -178.722288 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -447.584898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.584898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.584898 (E_RNA) where: Base-Base interactions energy: -304.091 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.456 local terms energy: -143.037555 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -32.226 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -447.642381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.642381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.642381 (E_RNA) where: Base-Base interactions energy: -285.589 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.575 local terms energy: -161.478098 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -40.498 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: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -401.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.446472 (E_RNA) where: Base-Base interactions energy: -267.926 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.587 local terms energy: -132.934018 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -387.954477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.954477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.954477 (E_RNA) where: Base-Base interactions energy: -250.289 where: short stacking energy: -106.925 Base-Backbone interact. energy: 0.553 local terms energy: -138.217575 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -333.483196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.483196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.483196 (E_RNA) where: Base-Base interactions energy: -203.282 where: short stacking energy: -95.174 Base-Backbone interact. energy: 0.226 local terms energy: -130.426545 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -24.873 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -282.096915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.096915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.096915 (E_RNA) where: Base-Base interactions energy: -162.395 where: short stacking energy: -84.217 Base-Backbone interact. energy: -0.161 local terms energy: -119.540752 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -272.957190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.957190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.957190 (E_RNA) where: Base-Base interactions energy: -169.208 where: short stacking energy: -73.569 Base-Backbone interact. energy: -1.323 local terms energy: -102.426531 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -552.542346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.542346 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -156.947 Base-Backbone interact. energy: -1.445 local terms energy: -175.390644 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.387 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -533.775489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.775489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.775489 (E_RNA) where: Base-Base interactions energy: -357.968 where: short stacking energy: -146.765 Base-Backbone interact. energy: 0.996 local terms energy: -176.803519 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -509.448154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.448154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.448154 (E_RNA) where: Base-Base interactions energy: -326.499 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.196 local terms energy: -182.752360 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -478.164766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.164766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.164766 (E_RNA) where: Base-Base interactions energy: -307.969 where: short stacking energy: -138.995 Base-Backbone interact. energy: -1.544 local terms energy: -168.651522 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -431.782103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.782103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.782103 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -130.656 Base-Backbone interact. energy: -0.752 local terms energy: -147.024269 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -397.442607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.442607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.442607 (E_RNA) where: Base-Base interactions energy: -262.088 where: short stacking energy: -115.209 Base-Backbone interact. energy: 0.617 local terms energy: -135.972132 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -25.800 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -371.064348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.064348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.064348 (E_RNA) where: Base-Base interactions energy: -244.721 where: short stacking energy: -114.098 Base-Backbone interact. energy: -0.528 local terms energy: -125.815540 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -344.790381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.790381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.790381 (E_RNA) where: Base-Base interactions energy: -216.562 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.537 local terms energy: -127.691464 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -30.606 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: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -276.075211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.075211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.075211 (E_RNA) where: Base-Base interactions energy: -171.055 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.609 local terms energy: -104.411967 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -283.068628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.068628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.068628 (E_RNA) where: Base-Base interactions energy: -182.712 where: short stacking energy: -72.997 Base-Backbone interact. energy: 1.425 local terms energy: -101.781337 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -17.542 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -553.938582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.938582 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.516 local terms energy: -172.186048 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -42.491 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: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -522.876193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.876193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.876193 (E_RNA) where: Base-Base interactions energy: -357.959 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.825 local terms energy: -164.092458 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -512.916027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.916027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.916027 (E_RNA) where: Base-Base interactions energy: -333.977 where: short stacking energy: -160.151 Base-Backbone interact. energy: 1.043 local terms energy: -179.981975 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.089 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -458.313069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.313069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.313069 (E_RNA) where: Base-Base interactions energy: -293.612 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.880 local terms energy: -163.820840 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -427.938546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.938546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.938546 (E_RNA) where: Base-Base interactions energy: -282.734 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.492 local terms energy: -144.712430 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -391.198357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.198357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.198357 (E_RNA) where: Base-Base interactions energy: -250.265 where: short stacking energy: -121.454 Base-Backbone interact. energy: -1.075 local terms energy: -139.858403 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -381.333512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.333512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.333512 (E_RNA) where: Base-Base interactions energy: -255.597 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.524 local terms energy: -125.212596 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -387.170185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.170185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.170185 (E_RNA) where: Base-Base interactions energy: -245.709 where: short stacking energy: -107.874 Base-Backbone interact. energy: -0.807 local terms energy: -140.654623 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -280.189708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.189708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.189708 (E_RNA) where: Base-Base interactions energy: -162.388 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.428 local terms energy: -117.374270 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -286.229495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.229495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.229495 (E_RNA) where: Base-Base interactions energy: -167.602 where: short stacking energy: -88.218 Base-Backbone interact. energy: -0.389 local terms energy: -118.238544 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -21.688 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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -547.740115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740115 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.128 local terms energy: -175.909048 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -527.894913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.894913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.894913 (E_RNA) where: Base-Base interactions energy: -361.902 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.619 local terms energy: -165.373522 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -48.329 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -500.802353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.802353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.802353 (E_RNA) where: Base-Base interactions energy: -324.478 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.077 local terms energy: -176.247652 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -456.747008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.747008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.747008 (E_RNA) where: Base-Base interactions energy: -299.846 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.444 local terms energy: -156.456903 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -430.880882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.880882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.880882 (E_RNA) where: Base-Base interactions energy: -267.559 where: short stacking energy: -128.105 Base-Backbone interact. energy: -1.217 local terms energy: -162.104744 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -375.838063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.838063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.838063 (E_RNA) where: Base-Base interactions energy: -253.555 where: short stacking energy: -105.473 Base-Backbone interact. energy: 2.520 local terms energy: -124.803030 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.508 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: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -384.969030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.969030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.969030 (E_RNA) where: Base-Base interactions energy: -256.327 where: short stacking energy: -107.248 Base-Backbone interact. energy: 0.621 local terms energy: -129.262987 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -14.755 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -366.656452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.656452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.656452 (E_RNA) where: Base-Base interactions energy: -245.428 where: short stacking energy: -101.308 Base-Backbone interact. energy: -1.099 local terms energy: -120.129261 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -292.149227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.149227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.149227 (E_RNA) where: Base-Base interactions energy: -166.037 where: short stacking energy: -87.836 Base-Backbone interact. energy: -1.841 local terms energy: -124.270752 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -13.395 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -275.126034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.126034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.126034 (E_RNA) where: Base-Base interactions energy: -155.836 where: short stacking energy: -64.864 Base-Backbone interact. energy: -0.797 local terms energy: -118.493117 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -11.099 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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -558.924029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.924029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.924029 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.346 local terms energy: -174.116620 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.202 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -534.666921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.666921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666921 (E_RNA) where: Base-Base interactions energy: -358.440 where: short stacking energy: -149.575 Base-Backbone interact. energy: -1.585 local terms energy: -174.642095 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -517.229312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.229312 (E_RNA) where: Base-Base interactions energy: -340.645 where: short stacking energy: -176.344 Base-Backbone interact. energy: -0.291 local terms energy: -176.293734 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -56.393 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: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -450.075588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.075588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.075588 (E_RNA) where: Base-Base interactions energy: -287.276 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.533 local terms energy: -162.266035 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -447.821657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.821657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.821657 (E_RNA) where: Base-Base interactions energy: -277.803 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.032 local terms energy: -169.986265 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -406.309943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.309943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.309943 (E_RNA) where: Base-Base interactions energy: -268.649 where: short stacking energy: -115.169 Base-Backbone interact. energy: -0.116 local terms energy: -137.544829 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -369.550020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.550020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.550020 (E_RNA) where: Base-Base interactions energy: -241.055 where: short stacking energy: -112.117 Base-Backbone interact. energy: -0.327 local terms energy: -128.168397 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -382.685245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.685245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.685245 (E_RNA) where: Base-Base interactions energy: -248.068 where: short stacking energy: -109.703 Base-Backbone interact. energy: 0.672 local terms energy: -135.288471 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -280.621657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.621657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.621657 (E_RNA) where: Base-Base interactions energy: -161.512 where: short stacking energy: -83.185 Base-Backbone interact. energy: 4.426 local terms energy: -123.535706 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.711 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -273.405559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.405559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.405559 (E_RNA) where: Base-Base interactions energy: -158.477 where: short stacking energy: -81.442 Base-Backbone interact. energy: 0.810 local terms energy: -115.738532 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -546.870137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.870137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.870137 (E_RNA) where: Base-Base interactions energy: -372.870 where: short stacking energy: -151.306 Base-Backbone interact. energy: -1.619 local terms energy: -172.381335 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -530.991336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.991336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.991336 (E_RNA) where: Base-Base interactions energy: -356.526 where: short stacking energy: -156.888 Base-Backbone interact. energy: 0.744 local terms energy: -175.208821 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -507.106275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.106275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.106275 (E_RNA) where: Base-Base interactions energy: -325.954 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.581 local terms energy: -180.571155 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -58.239 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -433.841298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.841298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.841298 (E_RNA) where: Base-Base interactions energy: -274.830 where: short stacking energy: -120.093 Base-Backbone interact. energy: -0.743 local terms energy: -158.267698 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -34.293 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -453.573297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.573297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.573297 (E_RNA) where: Base-Base interactions energy: -290.198 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.880 local terms energy: -162.494929 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -412.490086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.490086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.490086 (E_RNA) where: Base-Base interactions energy: -260.933 where: short stacking energy: -123.622 Base-Backbone interact. energy: -1.162 local terms energy: -150.395071 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -34.493 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: 372 Temperature: 1.200000 Total energy: -387.711071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.711071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.711071 (E_RNA) where: Base-Base interactions energy: -249.484 where: short stacking energy: -112.571 Base-Backbone interact. energy: 0.393 local terms energy: -138.619924 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -367.764655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.764655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.764655 (E_RNA) where: Base-Base interactions energy: -242.613 where: short stacking energy: -106.159 Base-Backbone interact. energy: -0.378 local terms energy: -124.773434 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -24.553 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -300.264492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.264492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.264492 (E_RNA) where: Base-Base interactions energy: -184.568 where: short stacking energy: -96.772 Base-Backbone interact. energy: -1.036 local terms energy: -114.660348 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -11.141 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -262.735066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.735066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.735066 (E_RNA) where: Base-Base interactions energy: -145.851 where: short stacking energy: -65.186 Base-Backbone interact. energy: 2.836 local terms energy: -119.720188 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -20.988 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -544.634627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634627 (E_RNA) where: Base-Base interactions energy: -363.773 where: short stacking energy: -165.752 Base-Backbone interact. energy: -1.383 local terms energy: -179.477997 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -45.599 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: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -518.860262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.860262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.860262 (E_RNA) where: Base-Base interactions energy: -348.292 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.651 local terms energy: -169.917128 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -40.006 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -499.233571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.233571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.233571 (E_RNA) where: Base-Base interactions energy: -314.509 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.428 local terms energy: -184.296249 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -442.077086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.077086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.077086 (E_RNA) where: Base-Base interactions energy: -286.361 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.354 local terms energy: -155.362252 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -32.550 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: 373 Temperature: 1.100000 Total energy: -421.517840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.517840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.517840 (E_RNA) where: Base-Base interactions energy: -271.147 where: short stacking energy: -126.185 Base-Backbone interact. energy: -1.294 local terms energy: -149.076414 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -31.362 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -414.830547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.830547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.830547 (E_RNA) where: Base-Base interactions energy: -273.609 where: short stacking energy: -122.837 Base-Backbone interact. energy: -0.750 local terms energy: -140.470910 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -412.316851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.316851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.316851 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -122.353 Base-Backbone interact. energy: -0.218 local terms energy: -151.679975 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -369.009757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.009757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.009757 (E_RNA) where: Base-Base interactions energy: -242.750 where: short stacking energy: -109.000 Base-Backbone interact. energy: -0.972 local terms energy: -125.287323 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.674 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -275.002733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.002733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.002733 (E_RNA) where: Base-Base interactions energy: -155.589 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.210 local terms energy: -119.203750 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -271.627157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.627157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.627157 (E_RNA) where: Base-Base interactions energy: -161.135 where: short stacking energy: -76.443 Base-Backbone interact. energy: -0.133 local terms energy: -110.358942 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -550.311562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.311562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311562 (E_RNA) where: Base-Base interactions energy: -369.936 where: short stacking energy: -148.119 Base-Backbone interact. energy: -1.283 local terms energy: -179.092676 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -44.560 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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -543.543960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.543960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.543960 (E_RNA) where: Base-Base interactions energy: -364.764 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.249 local terms energy: -178.531269 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -48.783 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -522.478180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.478180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.478180 (E_RNA) where: Base-Base interactions energy: -337.713 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.806 local terms energy: -183.958572 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -439.673544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.673544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.673544 (E_RNA) where: Base-Base interactions energy: -277.622 where: short stacking energy: -134.534 Base-Backbone interact. energy: -0.387 local terms energy: -161.663868 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -42.174 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -423.982321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.982321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.982321 (E_RNA) where: Base-Base interactions energy: -274.167 where: short stacking energy: -124.546 Base-Backbone interact. energy: 0.238 local terms energy: -150.053484 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -415.058227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.058227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.058227 (E_RNA) where: Base-Base interactions energy: -277.876 where: short stacking energy: -123.150 Base-Backbone interact. energy: 0.293 local terms energy: -137.475192 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -23.154 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -403.894474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.894474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.894474 (E_RNA) where: Base-Base interactions energy: -262.460 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.530 local terms energy: -140.904777 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -27.063 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: 374 Temperature: 1.250000 Total energy: -385.424061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.424061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.424061 (E_RNA) where: Base-Base interactions energy: -255.635 where: short stacking energy: -106.860 Base-Backbone interact. energy: -1.051 local terms energy: -128.738945 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -27.211 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -278.710918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.710918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.710918 (E_RNA) where: Base-Base interactions energy: -156.139 where: short stacking energy: -74.150 Base-Backbone interact. energy: -0.097 local terms energy: -122.475007 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -13.945 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -262.229483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.229483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.229483 (E_RNA) where: Base-Base interactions energy: -159.836 where: short stacking energy: -73.548 Base-Backbone interact. energy: -1.109 local terms energy: -101.284424 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -551.011734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.011734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011734 (E_RNA) where: Base-Base interactions energy: -376.798 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.459 local terms energy: -173.754789 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -532.767685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.767685 (E_RNA) where: Base-Base interactions energy: -363.150 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.385 local terms energy: -169.232989 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -44.937 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: 375 Temperature: 1.000000 Total energy: -502.901353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.901353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.901353 (E_RNA) where: Base-Base interactions energy: -328.820 where: short stacking energy: -174.889 Base-Backbone interact. energy: -0.002 local terms energy: -174.078726 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -52.352 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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -445.386375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.386375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.386375 (E_RNA) where: Base-Base interactions energy: -287.353 where: short stacking energy: -134.601 Base-Backbone interact. energy: -0.145 local terms energy: -157.888167 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -424.224236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.224236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.224236 (E_RNA) where: Base-Base interactions energy: -275.166 where: short stacking energy: -130.895 Base-Backbone interact. energy: -0.093 local terms energy: -148.964462 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -428.678482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.678482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.678482 (E_RNA) where: Base-Base interactions energy: -291.878 where: short stacking energy: -126.912 Base-Backbone interact. energy: -0.076 local terms energy: -136.724441 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -30.352 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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -395.474371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.474371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.474371 (E_RNA) where: Base-Base interactions energy: -260.820 where: short stacking energy: -117.932 Base-Backbone interact. energy: -0.407 local terms energy: -134.247353 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -26.192 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: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -324.425470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.425470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.425470 (E_RNA) where: Base-Base interactions energy: -192.361 where: short stacking energy: -93.043 Base-Backbone interact. energy: -0.655 local terms energy: -131.409651 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -15.445 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -271.563571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.563571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.563571 (E_RNA) where: Base-Base interactions energy: -150.110 where: short stacking energy: -65.191 Base-Backbone interact. energy: -1.408 local terms energy: -120.044875 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -9.103 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: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -278.640788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.640788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.640788 (E_RNA) where: Base-Base interactions energy: -162.088 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.253 local terms energy: -116.299625 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -552.435419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.435419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.435419 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.824 local terms energy: -169.700660 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -509.965975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.965975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.965975 (E_RNA) where: Base-Base interactions energy: -348.512 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.253 local terms energy: -161.201102 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -489.185837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.185837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.185837 (E_RNA) where: Base-Base interactions energy: -321.918 where: short stacking energy: -151.767 Base-Backbone interact. energy: -1.403 local terms energy: -165.864444 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -49.971 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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -453.173964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.173964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.173964 (E_RNA) where: Base-Base interactions energy: -300.968 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.926 local terms energy: -151.280221 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -37.671 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -438.621330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.621330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.621330 (E_RNA) where: Base-Base interactions energy: -288.164 where: short stacking energy: -137.501 Base-Backbone interact. energy: 0.261 local terms energy: -150.717924 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -40.880 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -417.475824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.475824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.475824 (E_RNA) where: Base-Base interactions energy: -272.003 where: short stacking energy: -129.416 Base-Backbone interact. energy: 1.069 local terms energy: -146.540926 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -37.741 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -344.725252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.725252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.725252 (E_RNA) where: Base-Base interactions energy: -209.899 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.358 local terms energy: -134.467997 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -21.396 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -380.405424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.405424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405424 (E_RNA) where: Base-Base interactions energy: -243.159 where: short stacking energy: -113.993 Base-Backbone interact. energy: 2.360 local terms energy: -139.606181 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -285.254941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.254941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.254941 (E_RNA) where: Base-Base interactions energy: -166.901 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.640 local terms energy: -117.714406 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -265.774965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.774965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.774965 (E_RNA) where: Base-Base interactions energy: -154.296 where: short stacking energy: -76.651 Base-Backbone interact. energy: 5.302 local terms energy: -116.781189 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -10.918 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -555.139772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.139772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.139772 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -157.526 Base-Backbone interact. energy: -1.532 local terms energy: -183.481994 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.416 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -531.558450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.558450 (E_RNA) where: Base-Base interactions energy: -363.861 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.592 local terms energy: -167.105882 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -491.295239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.295239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.295239 (E_RNA) where: Base-Base interactions energy: -332.395 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.395 local terms energy: -158.504948 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -41.400 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: 377 Temperature: 1.050000 Total energy: -442.211078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.211078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.211078 (E_RNA) where: Base-Base interactions energy: -285.282 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.871 local terms energy: -156.058723 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -457.780228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.780228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.780228 (E_RNA) where: Base-Base interactions energy: -316.780 where: short stacking energy: -124.881 Base-Backbone interact. energy: -1.103 local terms energy: -139.897949 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -426.330125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.330125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.330125 (E_RNA) where: Base-Base interactions energy: -275.683 where: short stacking energy: -137.953 Base-Backbone interact. energy: -0.158 local terms energy: -150.489280 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -326.607523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.607523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.607523 (E_RNA) where: Base-Base interactions energy: -196.120 where: short stacking energy: -92.309 Base-Backbone interact. energy: -0.423 local terms energy: -130.065302 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -384.095196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.095196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.095196 (E_RNA) where: Base-Base interactions energy: -257.974 where: short stacking energy: -106.922 Base-Backbone interact. energy: -0.232 local terms energy: -125.888954 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -269.907431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.907431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.907431 (E_RNA) where: Base-Base interactions energy: -152.564 where: short stacking energy: -68.926 Base-Backbone interact. energy: -0.260 local terms energy: -117.083237 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -18.073 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -306.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.114193 (E_RNA) where: Base-Base interactions energy: -193.697 where: short stacking energy: -78.058 Base-Backbone interact. energy: -0.307 local terms energy: -112.110082 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -540.677290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.677290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.677290 (E_RNA) where: Base-Base interactions energy: -368.025 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.257 local terms energy: -172.396003 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.974 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: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -544.007170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.007170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007170 (E_RNA) where: Base-Base interactions energy: -371.392 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.565 local terms energy: -172.050136 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -491.559524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.559524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.559524 (E_RNA) where: Base-Base interactions energy: -319.054 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.075 local terms energy: -172.429951 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -462.227493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.227493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.227493 (E_RNA) where: Base-Base interactions energy: -297.016 where: short stacking energy: -131.621 Base-Backbone interact. energy: -0.620 local terms energy: -164.591706 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -478.211923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.211923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.211923 (E_RNA) where: Base-Base interactions energy: -333.176 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.554 local terms energy: -144.481754 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -32.521 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -421.969827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.969827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.969827 (E_RNA) where: Base-Base interactions energy: -278.621 where: short stacking energy: -121.940 Base-Backbone interact. energy: 0.194 local terms energy: -143.543004 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -415.860788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.860788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.860788 (E_RNA) where: Base-Base interactions energy: -274.901 where: short stacking energy: -129.188 Base-Backbone interact. energy: 0.667 local terms energy: -141.626980 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -319.347302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.347302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.347302 (E_RNA) where: Base-Base interactions energy: -199.119 where: short stacking energy: -92.344 Base-Backbone interact. energy: -1.419 local terms energy: -118.809625 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -383.770568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.770568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.770568 (E_RNA) where: Base-Base interactions energy: -242.294 where: short stacking energy: -98.405 Base-Backbone interact. energy: -0.045 local terms energy: -141.431228 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -21.727 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: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -273.750976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.750976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.750976 (E_RNA) where: Base-Base interactions energy: -147.573 where: short stacking energy: -71.753 Base-Backbone interact. energy: -1.174 local terms energy: -125.003645 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -10.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -538.242154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.242154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242154 (E_RNA) where: Base-Base interactions energy: -362.107 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.415 local terms energy: -175.720846 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -537.979171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.979171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.979171 (E_RNA) where: Base-Base interactions energy: -362.446 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.363 local terms energy: -175.171083 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -507.866977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.866977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.866977 (E_RNA) where: Base-Base interactions energy: -328.561 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.111 local terms energy: -179.194725 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -448.638685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.638685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.638685 (E_RNA) where: Base-Base interactions energy: -294.497 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.629 local terms energy: -153.512681 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -448.895640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.895640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.895640 (E_RNA) where: Base-Base interactions energy: -290.748 where: short stacking energy: -138.290 Base-Backbone interact. energy: -0.028 local terms energy: -158.119092 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -38.106 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: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -404.384532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.384532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.384532 (E_RNA) where: Base-Base interactions energy: -258.774 where: short stacking energy: -110.066 Base-Backbone interact. energy: -0.223 local terms energy: -145.387590 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -390.963230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.963230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.963230 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.314 local terms energy: -135.970858 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -22.928 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -385.482459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.482459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.482459 (E_RNA) where: Base-Base interactions energy: -242.965 where: short stacking energy: -110.793 Base-Backbone interact. energy: -0.162 local terms energy: -142.355889 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -273.916617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.916617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.916617 (E_RNA) where: Base-Base interactions energy: -159.886 where: short stacking energy: -75.574 Base-Backbone interact. energy: -0.691 local terms energy: -113.339508 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -290.750496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.750496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.750496 (E_RNA) where: Base-Base interactions energy: -169.669 where: short stacking energy: -69.786 Base-Backbone interact. energy: 3.135 local terms energy: -124.216379 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -542.272756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.272756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.272756 (E_RNA) where: Base-Base interactions energy: -365.129 where: short stacking energy: -152.363 Base-Backbone interact. energy: -1.516 local terms energy: -175.627471 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -534.918911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.918911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.918911 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -168.924 Base-Backbone interact. energy: -1.011 local terms energy: -173.816654 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -47.818 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: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -469.727475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.727475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.727475 (E_RNA) where: Base-Base interactions energy: -315.364 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.767 local terms energy: -153.597193 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -488.514748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.514748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.514748 (E_RNA) where: Base-Base interactions energy: -323.415 where: short stacking energy: -147.528 Base-Backbone interact. energy: 1.276 local terms energy: -166.375708 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -426.335850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.335850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.335850 (E_RNA) where: Base-Base interactions energy: -278.298 where: short stacking energy: -126.141 Base-Backbone interact. energy: -0.807 local terms energy: -147.230868 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -33.822 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -419.329363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.329363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.329363 (E_RNA) where: Base-Base interactions energy: -278.618 where: short stacking energy: -122.204 Base-Backbone interact. energy: -0.148 local terms energy: -140.563463 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -28.732 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -399.727779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.727779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.727779 (E_RNA) where: Base-Base interactions energy: -263.299 where: short stacking energy: -112.015 Base-Backbone interact. energy: 0.519 local terms energy: -136.947925 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -23.387 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: 380 Temperature: 1.250000 Total energy: -383.638058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.638058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.638058 (E_RNA) where: Base-Base interactions energy: -248.021 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.184 local terms energy: -135.432889 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -314.874763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.874763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.874763 (E_RNA) where: Base-Base interactions energy: -179.908 where: short stacking energy: -84.177 Base-Backbone interact. energy: 2.640 local terms energy: -137.607056 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -279.467432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.467432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.467432 (E_RNA) where: Base-Base interactions energy: -167.456 where: short stacking energy: -88.289 Base-Backbone interact. energy: -0.981 local terms energy: -111.030360 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -13.855 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -555.178836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178836 (E_RNA) where: Base-Base interactions energy: -378.801 where: short stacking energy: -159.203 Base-Backbone interact. energy: -2.166 local terms energy: -174.212179 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -52.119 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -529.283841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.283841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.283841 (E_RNA) where: Base-Base interactions energy: -356.153 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.162 local terms energy: -172.968791 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -41.319 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -473.423895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.423895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.423895 (E_RNA) where: Base-Base interactions energy: -319.319 where: short stacking energy: -139.978 Base-Backbone interact. energy: -0.370 local terms energy: -153.734789 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -42.042 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: 381 Temperature: 1.050000 Total energy: -501.297033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.297033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.297033 (E_RNA) where: Base-Base interactions energy: -318.182 where: short stacking energy: -147.554 Base-Backbone interact. energy: -3.033 local terms energy: -180.081944 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -430.881184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.881184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.881184 (E_RNA) where: Base-Base interactions energy: -283.180 where: short stacking energy: -119.416 Base-Backbone interact. energy: 0.604 local terms energy: -148.304950 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -26.964 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: 381 Temperature: 1.150000 Total energy: -415.322083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.322083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.322083 (E_RNA) where: Base-Base interactions energy: -266.029 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.980 local terms energy: -148.313207 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -408.301333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.301333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.301333 (E_RNA) where: Base-Base interactions energy: -254.849 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.136 local terms energy: -153.315766 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -385.179070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.179070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.179070 (E_RNA) where: Base-Base interactions energy: -253.714 where: short stacking energy: -108.651 Base-Backbone interact. energy: -2.238 local terms energy: -129.226669 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -30.674 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -306.513504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.513504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.513504 (E_RNA) where: Base-Base interactions energy: -176.996 where: short stacking energy: -81.904 Base-Backbone interact. energy: -1.414 local terms energy: -128.103586 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -269.194925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.194925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.194925 (E_RNA) where: Base-Base interactions energy: -159.230 where: short stacking energy: -78.221 Base-Backbone interact. energy: 1.386 local terms energy: -111.351103 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -17.878 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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -534.980249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.980249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.980249 (E_RNA) where: Base-Base interactions energy: -351.927 where: short stacking energy: -163.326 Base-Backbone interact. energy: 0.717 local terms energy: -183.770115 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -52.183 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -551.827813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.827813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.827813 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -159.235 Base-Backbone interact. energy: -1.296 local terms energy: -168.444225 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -513.070273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.070273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.070273 (E_RNA) where: Base-Base interactions energy: -325.283 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.153 local terms energy: -187.634284 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -54.848 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -453.139259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.139259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.139259 (E_RNA) where: Base-Base interactions energy: -297.575 where: short stacking energy: -130.977 Base-Backbone interact. energy: -0.164 local terms energy: -155.400017 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -399.653525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.653525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.653525 (E_RNA) where: Base-Base interactions energy: -259.864 where: short stacking energy: -118.336 Base-Backbone interact. energy: -0.169 local terms energy: -139.620302 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -385.618061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.618061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.618061 (E_RNA) where: Base-Base interactions energy: -255.073 where: short stacking energy: -114.031 Base-Backbone interact. energy: -0.185 local terms energy: -130.359363 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -395.359004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.359004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.359004 (E_RNA) where: Base-Base interactions energy: -252.179 where: short stacking energy: -115.124 Base-Backbone interact. energy: 2.115 local terms energy: -145.295673 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -390.352102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.352102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.352102 (E_RNA) where: Base-Base interactions energy: -265.588 where: short stacking energy: -118.465 Base-Backbone interact. energy: 1.915 local terms energy: -126.678868 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -283.765304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.765304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.765304 (E_RNA) where: Base-Base interactions energy: -178.174 where: short stacking energy: -73.418 Base-Backbone interact. energy: -1.669 local terms energy: -103.922910 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -267.606495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.606495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.606495 (E_RNA) where: Base-Base interactions energy: -152.190 where: short stacking energy: -74.118 Base-Backbone interact. energy: 1.061 local terms energy: -116.477443 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -530.895060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.895060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.895060 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.843 local terms energy: -165.360975 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -514.662535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.662535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.662535 (E_RNA) where: Base-Base interactions energy: -342.747 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.552 local terms energy: -171.362868 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -48.690 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: 383 Temperature: 1.000000 Total energy: -536.087916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.087916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.087916 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -162.512 Base-Backbone interact. energy: -1.000 local terms energy: -172.957272 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -454.019811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.019811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.019811 (E_RNA) where: Base-Base interactions energy: -299.080 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.311 local terms energy: -154.629173 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -448.029728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.029728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029728 (E_RNA) where: Base-Base interactions energy: -282.139 where: short stacking energy: -133.593 Base-Backbone interact. energy: -0.900 local terms energy: -164.990976 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -38.349 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: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -405.154666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.154666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.154666 (E_RNA) where: Base-Base interactions energy: -259.330 where: short stacking energy: -119.536 Base-Backbone interact. energy: -0.045 local terms energy: -145.780274 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -28.013 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -384.351218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.351218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.351218 (E_RNA) where: Base-Base interactions energy: -252.387 where: short stacking energy: -110.115 Base-Backbone interact. energy: -0.692 local terms energy: -131.272209 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -366.004371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.004371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.004371 (E_RNA) where: Base-Base interactions energy: -239.261 where: short stacking energy: -104.164 Base-Backbone interact. energy: -0.648 local terms energy: -126.094941 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -300.560561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.560561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.560561 (E_RNA) where: Base-Base interactions energy: -185.313 where: short stacking energy: -88.471 Base-Backbone interact. energy: 5.902 local terms energy: -121.150160 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -284.733764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.733764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.733764 (E_RNA) where: Base-Base interactions energy: -179.724 where: short stacking energy: -78.836 Base-Backbone interact. energy: 1.234 local terms energy: -106.243391 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -13.249 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -548.540864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.540864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.540864 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -160.046 Base-Backbone interact. energy: -1.192 local terms energy: -178.897646 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -45.138 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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -536.721816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.721816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721816 (E_RNA) where: Base-Base interactions energy: -360.789 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.355 local terms energy: -175.578203 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -57.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -516.478096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.478096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.478096 (E_RNA) where: Base-Base interactions energy: -343.298 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.224 local terms energy: -172.956822 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -448.416577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.416577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.416577 (E_RNA) where: Base-Base interactions energy: -289.071 where: short stacking energy: -134.053 Base-Backbone interact. energy: 0.659 local terms energy: -160.004601 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -438.527681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.527681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.527681 (E_RNA) where: Base-Base interactions energy: -285.159 where: short stacking energy: -141.155 Base-Backbone interact. energy: -1.497 local terms energy: -151.872123 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -405.523328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.523328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.523328 (E_RNA) where: Base-Base interactions energy: -269.655 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.561 local terms energy: -135.308296 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -411.583112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.583112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.583112 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -118.696 Base-Backbone interact. energy: -0.966 local terms energy: -136.715575 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -360.396610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.396610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.396610 (E_RNA) where: Base-Base interactions energy: -226.592 where: short stacking energy: -102.539 Base-Backbone interact. energy: 0.203 local terms energy: -134.007496 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -290.812639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.812639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.812639 (E_RNA) where: Base-Base interactions energy: -159.755 where: short stacking energy: -83.777 Base-Backbone interact. energy: 0.892 local terms energy: -131.949095 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -315.250410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.250410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.250410 (E_RNA) where: Base-Base interactions energy: -188.179 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.875 local terms energy: -126.196079 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -529.081044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.081044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081044 (E_RNA) where: Base-Base interactions energy: -358.156 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.713 local terms energy: -170.212088 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -42.419 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: 385 Temperature: 0.950000 Total energy: -534.221301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.221301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.221301 (E_RNA) where: Base-Base interactions energy: -366.279 where: short stacking energy: -160.272 Base-Backbone interact. energy: -1.569 local terms energy: -166.373981 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -47.489 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -511.701482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.701482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.701482 (E_RNA) where: Base-Base interactions energy: -336.502 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.067 local terms energy: -175.132768 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -447.257337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.257337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.257337 (E_RNA) where: Base-Base interactions energy: -280.986 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.495 local terms energy: -165.776364 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -38.987 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: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -425.957404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.957404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.957404 (E_RNA) where: Base-Base interactions energy: -283.399 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.149 local terms energy: -142.408973 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -441.194756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.194756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.194756 (E_RNA) where: Base-Base interactions energy: -293.413 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.400 local terms energy: -147.381309 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -399.350982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.350982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.350982 (E_RNA) where: Base-Base interactions energy: -264.764 where: short stacking energy: -118.050 Base-Backbone interact. energy: 0.048 local terms energy: -134.634704 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -24.923 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -307.060085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.060085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.060085 (E_RNA) where: Base-Base interactions energy: -188.597 where: short stacking energy: -87.447 Base-Backbone interact. energy: -0.400 local terms energy: -118.062880 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -305.591645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.591645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.591645 (E_RNA) where: Base-Base interactions energy: -191.978 where: short stacking energy: -80.034 Base-Backbone interact. energy: 0.333 local terms energy: -113.946835 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -267.320232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.320232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.320232 (E_RNA) where: Base-Base interactions energy: -156.174 where: short stacking energy: -80.641 Base-Backbone interact. energy: 0.161 local terms energy: -111.307445 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -9.041 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -543.461885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.461885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.461885 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.814 local terms energy: -181.342780 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -538.777331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.777331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777331 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -146.070 Base-Backbone interact. energy: -1.013 local terms energy: -176.068657 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -510.154615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.154615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.154615 (E_RNA) where: Base-Base interactions energy: -335.185 where: short stacking energy: -164.767 Base-Backbone interact. energy: -1.161 local terms energy: -173.808380 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -54.287 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -448.724896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.724896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.724896 (E_RNA) where: Base-Base interactions energy: -293.006 where: short stacking energy: -142.385 Base-Backbone interact. energy: -0.713 local terms energy: -155.005404 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -397.873189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.873189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.873189 (E_RNA) where: Base-Base interactions energy: -264.541 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.723 local terms energy: -132.608429 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -394.847781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.847781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.847781 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.316 local terms energy: -145.197955 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -398.923873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.923873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.923873 (E_RNA) where: Base-Base interactions energy: -266.744 where: short stacking energy: -107.081 Base-Backbone interact. energy: -0.640 local terms energy: -131.539938 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -294.938428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.938428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.938428 (E_RNA) where: Base-Base interactions energy: -171.859 where: short stacking energy: -75.236 Base-Backbone interact. energy: -0.754 local terms energy: -122.324997 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -24.394 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: 386 Temperature: 1.300000 Total energy: -291.783004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.783004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.783004 (E_RNA) where: Base-Base interactions energy: -187.083 where: short stacking energy: -86.223 Base-Backbone interact. energy: 0.574 local terms energy: -105.273653 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -13.846 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: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -273.200024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.200024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.200024 (E_RNA) where: Base-Base interactions energy: -160.709 where: short stacking energy: -65.033 Base-Backbone interact. energy: 1.076 local terms energy: -113.566347 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -542.957186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.957186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.957186 (E_RNA) where: Base-Base interactions energy: -365.227 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.584 local terms energy: -177.145926 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -539.023032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.023032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.023032 (E_RNA) where: Base-Base interactions energy: -355.428 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.517 local terms energy: -183.077939 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.324 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: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -510.567099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.567099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.567099 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.527 local terms energy: -176.310161 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -53.183 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: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -446.689315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.689315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.689315 (E_RNA) where: Base-Base interactions energy: -280.941 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.714 local terms energy: -165.033677 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -386.329219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.329219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.329219 (E_RNA) where: Base-Base interactions energy: -258.763 where: short stacking energy: -106.343 Base-Backbone interact. energy: -0.810 local terms energy: -126.756464 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -22.512 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: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -404.378661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.378661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.378661 (E_RNA) where: Base-Base interactions energy: -282.686 where: short stacking energy: -115.999 Base-Backbone interact. energy: 0.562 local terms energy: -122.254916 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -411.026810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.026810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.026810 (E_RNA) where: Base-Base interactions energy: -252.458 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.112 local terms energy: -158.457028 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -278.762971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.762971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.762971 (E_RNA) where: Base-Base interactions energy: -149.381 where: short stacking energy: -79.772 Base-Backbone interact. energy: -0.725 local terms energy: -128.656743 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -15.590 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: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -276.820342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.820342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.820342 (E_RNA) where: Base-Base interactions energy: -155.477 where: short stacking energy: -78.463 Base-Backbone interact. energy: -1.596 local terms energy: -119.746867 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -270.468202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.468202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.468202 (E_RNA) where: Base-Base interactions energy: -159.081 where: short stacking energy: -78.371 Base-Backbone interact. energy: 2.838 local terms energy: -114.225188 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -549.151351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.151351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.151351 (E_RNA) where: Base-Base interactions energy: -364.617 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.161 local terms energy: -184.373292 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -517.503408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.503408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.503408 (E_RNA) where: Base-Base interactions energy: -350.660 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.322 local terms energy: -166.521327 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -519.433070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.433070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.433070 (E_RNA) where: Base-Base interactions energy: -347.178 where: short stacking energy: -161.669 Base-Backbone interact. energy: 0.105 local terms energy: -172.359765 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -432.100514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.100514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.100514 (E_RNA) where: Base-Base interactions energy: -275.657 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.100 local terms energy: -156.344164 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -415.254126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.254126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.254126 (E_RNA) where: Base-Base interactions energy: -256.353 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.503 local terms energy: -158.398102 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -33.753 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -394.526188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.526188 (E_RNA) where: Base-Base interactions energy: -260.471 where: short stacking energy: -118.611 Base-Backbone interact. energy: -0.184 local terms energy: -133.870685 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -381.090261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.090261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.090261 (E_RNA) where: Base-Base interactions energy: -261.176 where: short stacking energy: -105.409 Base-Backbone interact. energy: 0.527 local terms energy: -120.441194 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -18.534 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -303.493175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.493175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.493175 (E_RNA) where: Base-Base interactions energy: -175.359 where: short stacking energy: -85.389 Base-Backbone interact. energy: -0.768 local terms energy: -127.366358 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -16.014 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -309.467085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.467085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.467085 (E_RNA) where: Base-Base interactions energy: -194.358 where: short stacking energy: -86.033 Base-Backbone interact. energy: 0.931 local terms energy: -116.040439 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -271.432792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.432792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.432792 (E_RNA) where: Base-Base interactions energy: -160.335 where: short stacking energy: -70.519 Base-Backbone interact. energy: -0.640 local terms energy: -110.458251 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -525.977445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.977445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.977445 (E_RNA) where: Base-Base interactions energy: -342.955 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.358 local terms energy: -182.665027 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -525.372284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.372284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.372284 (E_RNA) where: Base-Base interactions energy: -349.400 where: short stacking energy: -155.960 Base-Backbone interact. energy: 0.954 local terms energy: -176.926004 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -518.244852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.244852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.244852 (E_RNA) where: Base-Base interactions energy: -342.190 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.017 local terms energy: -176.037638 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -430.288527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.288527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.288527 (E_RNA) where: Base-Base interactions energy: -281.939 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.469 local terms energy: -147.879955 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -400.784772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.784772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.784772 (E_RNA) where: Base-Base interactions energy: -269.521 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.055 local terms energy: -131.208867 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -24.591 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -391.375971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.375971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.375971 (E_RNA) where: Base-Base interactions energy: -253.225 where: short stacking energy: -95.040 Base-Backbone interact. energy: 0.147 local terms energy: -138.297824 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -20.747 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -363.156325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.156325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.156325 (E_RNA) where: Base-Base interactions energy: -226.088 where: short stacking energy: -102.071 Base-Backbone interact. energy: 1.829 local terms energy: -138.897099 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -21.493 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -330.357593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.357593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.357593 (E_RNA) where: Base-Base interactions energy: -199.510 where: short stacking energy: -96.851 Base-Backbone interact. energy: 0.549 local terms energy: -131.396622 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -323.582664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.582664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.582664 (E_RNA) where: Base-Base interactions energy: -201.580 where: short stacking energy: -76.827 Base-Backbone interact. energy: -0.076 local terms energy: -121.926877 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.922 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: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -267.203003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.203003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.203003 (E_RNA) where: Base-Base interactions energy: -158.862 where: short stacking energy: -72.980 Base-Backbone interact. energy: -0.427 local terms energy: -107.913523 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -557.054752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.054752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054752 (E_RNA) where: Base-Base interactions energy: -377.605 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.407 local terms energy: -179.042955 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -51.476 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: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -524.434573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.434573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.434573 (E_RNA) where: Base-Base interactions energy: -347.917 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.542 local terms energy: -175.975411 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -502.147287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.147287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.147287 (E_RNA) where: Base-Base interactions energy: -330.148 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.908 local terms energy: -171.091116 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -456.022833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.022833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.022833 (E_RNA) where: Base-Base interactions energy: -293.054 where: short stacking energy: -126.968 Base-Backbone interact. energy: -0.414 local terms energy: -162.554948 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -417.296003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.296003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.296003 (E_RNA) where: Base-Base interactions energy: -263.731 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.411 local terms energy: -153.154339 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -24.287 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: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -404.969771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.969771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.969771 (E_RNA) where: Base-Base interactions energy: -255.454 where: short stacking energy: -121.091 Base-Backbone interact. energy: -0.095 local terms energy: -149.421059 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -28.927 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -349.563541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.563541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.563541 (E_RNA) where: Base-Base interactions energy: -220.289 where: short stacking energy: -106.653 Base-Backbone interact. energy: -0.105 local terms energy: -129.169698 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -26.453 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -331.907980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.907980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.907980 (E_RNA) where: Base-Base interactions energy: -212.688 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.641 local terms energy: -118.579025 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -346.040831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.040831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.040831 (E_RNA) where: Base-Base interactions energy: -234.241 where: short stacking energy: -95.493 Base-Backbone interact. energy: -0.277 local terms energy: -111.523598 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -21.682 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: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -282.241381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.241381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.241381 (E_RNA) where: Base-Base interactions energy: -177.031 where: short stacking energy: -82.158 Base-Backbone interact. energy: -0.805 local terms energy: -104.405908 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -544.075446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.075446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.075446 (E_RNA) where: Base-Base interactions energy: -369.666 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.710 local terms energy: -173.699714 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -523.751717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.751717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751717 (E_RNA) where: Base-Base interactions energy: -350.060 where: short stacking energy: -165.483 Base-Backbone interact. energy: 0.763 local terms energy: -174.454705 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -517.435188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.435188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.435188 (E_RNA) where: Base-Base interactions energy: -348.958 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.438 local terms energy: -168.039166 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -46.504 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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -461.870612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.870612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.870612 (E_RNA) where: Base-Base interactions energy: -310.813 where: short stacking energy: -129.857 Base-Backbone interact. energy: -0.436 local terms energy: -150.621530 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -384.300891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.300891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.300891 (E_RNA) where: Base-Base interactions energy: -253.153 where: short stacking energy: -114.206 Base-Backbone interact. energy: 1.220 local terms energy: -132.367726 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.585 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -396.820752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.820752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.820752 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.381 local terms energy: -135.570534 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -328.626734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.626734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.626734 (E_RNA) where: Base-Base interactions energy: -207.826 where: short stacking energy: -86.749 Base-Backbone interact. energy: -0.539 local terms energy: -120.262280 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -339.094267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.094267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.094267 (E_RNA) where: Base-Base interactions energy: -209.183 where: short stacking energy: -103.514 Base-Backbone interact. energy: -0.011 local terms energy: -129.900073 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -337.821383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.821383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.821383 (E_RNA) where: Base-Base interactions energy: -223.716 where: short stacking energy: -100.554 Base-Backbone interact. energy: -0.813 local terms energy: -113.292461 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -17.207 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: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -305.895412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.895412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.895412 (E_RNA) where: Base-Base interactions energy: -184.979 where: short stacking energy: -84.366 Base-Backbone interact. energy: -0.945 local terms energy: -119.971543 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -17.253 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -540.206516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.206516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.206516 (E_RNA) where: Base-Base interactions energy: -362.747 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.883 local terms energy: -176.576954 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -50.257 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -528.662995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.662995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.662995 (E_RNA) where: Base-Base interactions energy: -348.531 where: short stacking energy: -173.456 Base-Backbone interact. energy: -1.532 local terms energy: -178.599882 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -481.976556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.976556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.976556 (E_RNA) where: Base-Base interactions energy: -315.055 where: short stacking energy: -128.868 Base-Backbone interact. energy: -0.178 local terms energy: -166.743779 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -501.748570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.748570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.748570 (E_RNA) where: Base-Base interactions energy: -338.655 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.170 local terms energy: -162.924075 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -41.938 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -437.200317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.200317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.200317 (E_RNA) where: Base-Base interactions energy: -290.205 where: short stacking energy: -133.965 Base-Backbone interact. energy: 0.105 local terms energy: -147.099519 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -32.936 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: 392 Temperature: 1.150000 Total energy: -391.335993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.335993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.335993 (E_RNA) where: Base-Base interactions energy: -267.335 where: short stacking energy: -111.220 Base-Backbone interact. energy: -1.596 local terms energy: -122.404801 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -329.370251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.370251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.370251 (E_RNA) where: Base-Base interactions energy: -201.761 where: short stacking energy: -91.863 Base-Backbone interact. energy: 0.127 local terms energy: -127.736359 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -339.689648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.689648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.689648 (E_RNA) where: Base-Base interactions energy: -213.146 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.512 local terms energy: -126.031137 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.285 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -321.252398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.252398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.252398 (E_RNA) where: Base-Base interactions energy: -200.868 where: short stacking energy: -94.937 Base-Backbone interact. energy: -0.779 local terms energy: -119.605295 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -19.938 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -339.569230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.569230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.569230 (E_RNA) where: Base-Base interactions energy: -225.915 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.199 local terms energy: -113.455101 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -547.967575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.967575 (E_RNA) where: Base-Base interactions energy: -363.020 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.252 local terms energy: -184.695044 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -48.446 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -538.784705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.784705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784705 (E_RNA) where: Base-Base interactions energy: -347.319 where: short stacking energy: -175.663 Base-Backbone interact. energy: -0.046 local terms energy: -191.420214 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -504.193253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.193253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.193253 (E_RNA) where: Base-Base interactions energy: -342.938 where: short stacking energy: -136.296 Base-Backbone interact. energy: 0.145 local terms energy: -161.400058 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -502.641884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.641884 (E_RNA) where: Base-Base interactions energy: -345.037 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.294 local terms energy: -157.311429 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -408.391540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.391540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.391540 (E_RNA) where: Base-Base interactions energy: -268.075 where: short stacking energy: -125.986 Base-Backbone interact. energy: -0.287 local terms energy: -140.029046 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -387.259077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.259077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.259077 (E_RNA) where: Base-Base interactions energy: -242.274 where: short stacking energy: -109.025 Base-Backbone interact. energy: -0.237 local terms energy: -144.748179 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -354.976103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.976103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.976103 (E_RNA) where: Base-Base interactions energy: -234.542 where: short stacking energy: -91.504 Base-Backbone interact. energy: -0.856 local terms energy: -119.578573 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -327.107442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.107442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.107442 (E_RNA) where: Base-Base interactions energy: -199.992 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.246 local terms energy: -126.869980 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -24.103 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -312.755872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.755872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.755872 (E_RNA) where: Base-Base interactions energy: -202.824 where: short stacking energy: -86.798 Base-Backbone interact. energy: -0.544 local terms energy: -109.387450 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -17.131 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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -331.607363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.607363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.607363 (E_RNA) where: Base-Base interactions energy: -205.209 where: short stacking energy: -88.964 Base-Backbone interact. energy: 0.456 local terms energy: -126.854429 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -16.066 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -548.060580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060580 (E_RNA) where: Base-Base interactions energy: -365.327 where: short stacking energy: -153.813 Base-Backbone interact. energy: -1.046 local terms energy: -181.687329 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -520.761639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.761639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.761639 (E_RNA) where: Base-Base interactions energy: -339.530 where: short stacking energy: -160.119 Base-Backbone interact. energy: -1.448 local terms energy: -179.783965 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -507.427420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.427420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.427420 (E_RNA) where: Base-Base interactions energy: -344.334 where: short stacking energy: -145.967 Base-Backbone interact. energy: -0.697 local terms energy: -162.395911 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -492.077767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.077767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.077767 (E_RNA) where: Base-Base interactions energy: -335.736 where: short stacking energy: -141.571 Base-Backbone interact. energy: -1.219 local terms energy: -155.122913 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -42.749 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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -414.293109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.293109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.293109 (E_RNA) where: Base-Base interactions energy: -273.626 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.100 local terms energy: -140.567595 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -385.846529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.846529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.846529 (E_RNA) where: Base-Base interactions energy: -249.707 where: short stacking energy: -103.154 Base-Backbone interact. energy: 0.411 local terms energy: -136.549934 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -376.475260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.475260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.475260 (E_RNA) where: Base-Base interactions energy: -232.119 where: short stacking energy: -115.748 Base-Backbone interact. energy: -0.138 local terms energy: -144.218184 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -29.793 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -308.571876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.571876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.571876 (E_RNA) where: Base-Base interactions energy: -193.385 where: short stacking energy: -91.485 Base-Backbone interact. energy: 1.385 local terms energy: -116.571814 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -17.635 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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -328.279402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.279402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.279402 (E_RNA) where: Base-Base interactions energy: -203.788 where: short stacking energy: -85.392 Base-Backbone interact. energy: -0.731 local terms energy: -123.759740 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -14.013 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -281.400983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.400983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.400983 (E_RNA) where: Base-Base interactions energy: -180.129 where: short stacking energy: -71.048 Base-Backbone interact. energy: -0.453 local terms energy: -100.819525 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -13.329 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -539.006726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.006726 (E_RNA) where: Base-Base interactions energy: -355.444 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.691 local terms energy: -182.871634 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -535.284759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.284759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.284759 (E_RNA) where: Base-Base interactions energy: -349.865 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.145 local terms energy: -185.274705 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -52.274 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -515.227906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.227906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227906 (E_RNA) where: Base-Base interactions energy: -348.284 where: short stacking energy: -151.318 Base-Backbone interact. energy: 0.799 local terms energy: -167.742862 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -44.716 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: 395 Temperature: 1.050000 Total energy: -460.255809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.255809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.255809 (E_RNA) where: Base-Base interactions energy: -301.706 where: short stacking energy: -140.167 Base-Backbone interact. energy: -0.343 local terms energy: -158.206690 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -34.382 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -427.549508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.549508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.549508 (E_RNA) where: Base-Base interactions energy: -271.732 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.408 local terms energy: -155.409184 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -35.794 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -377.247802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.247802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.247802 (E_RNA) where: Base-Base interactions energy: -235.060 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.662 local terms energy: -141.526230 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -25.511 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -368.950418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.950418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.950418 (E_RNA) where: Base-Base interactions energy: -239.364 where: short stacking energy: -98.428 Base-Backbone interact. energy: -0.718 local terms energy: -128.868446 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -17.044 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: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -330.226972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.226972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.226972 (E_RNA) where: Base-Base interactions energy: -199.670 where: short stacking energy: -93.056 Base-Backbone interact. energy: -0.215 local terms energy: -130.341859 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -23.086 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: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -334.947036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.947036 (E_RNA) where: Base-Base interactions energy: -202.440 where: short stacking energy: -92.604 Base-Backbone interact. energy: -0.599 local terms energy: -131.907790 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -275.604673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.604673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.604673 (E_RNA) where: Base-Base interactions energy: -149.810 where: short stacking energy: -74.622 Base-Backbone interact. energy: -0.151 local terms energy: -125.643330 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -15.703 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -540.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748547 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.770 local terms energy: -178.002797 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -530.670029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.670029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.670029 (E_RNA) where: Base-Base interactions energy: -346.153 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.062 local terms energy: -184.454728 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -528.588225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.588225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.588225 (E_RNA) where: Base-Base interactions energy: -358.653 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.321 local terms energy: -169.614483 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -44.373 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -471.155101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.155101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.155101 (E_RNA) where: Base-Base interactions energy: -312.743 where: short stacking energy: -140.908 Base-Backbone interact. energy: -1.907 local terms energy: -156.504513 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -418.819263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.819263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.819263 (E_RNA) where: Base-Base interactions energy: -272.973 where: short stacking energy: -129.586 Base-Backbone interact. energy: -0.929 local terms energy: -144.917544 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -32.555 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: 396 Temperature: 1.150000 Total energy: -424.235917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.235917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.235917 (E_RNA) where: Base-Base interactions energy: -263.875 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.528 local terms energy: -159.833208 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -376.466754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.466754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.466754 (E_RNA) where: Base-Base interactions energy: -251.158 where: short stacking energy: -114.355 Base-Backbone interact. energy: -0.243 local terms energy: -125.065096 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -20.654 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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -355.994466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.994466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.994466 (E_RNA) where: Base-Base interactions energy: -234.431 where: short stacking energy: -107.309 Base-Backbone interact. energy: -0.276 local terms energy: -121.287654 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -318.596175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.596175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.596175 (E_RNA) where: Base-Base interactions energy: -187.243 where: short stacking energy: -84.484 Base-Backbone interact. energy: -0.301 local terms energy: -131.052145 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -290.190186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.190186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.190186 (E_RNA) where: Base-Base interactions energy: -167.418 where: short stacking energy: -78.882 Base-Backbone interact. energy: 0.186 local terms energy: -122.958632 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.849 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -550.829539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.829539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.829539 (E_RNA) where: Base-Base interactions energy: -377.782 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.089 local terms energy: -172.957905 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -539.479684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.479684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.479684 (E_RNA) where: Base-Base interactions energy: -367.524 where: short stacking energy: -146.661 Base-Backbone interact. energy: -1.596 local terms energy: -170.360070 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -502.532882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.532882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.532882 (E_RNA) where: Base-Base interactions energy: -326.835 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.022 local terms energy: -175.676125 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -51.174 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: 397 Temperature: 1.050000 Total energy: -465.488308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.488308 (E_RNA) where: Base-Base interactions energy: -305.982 where: short stacking energy: -150.624 Base-Backbone interact. energy: 0.377 local terms energy: -159.882869 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -419.897326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.897326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.897326 (E_RNA) where: Base-Base interactions energy: -270.288 where: short stacking energy: -128.780 Base-Backbone interact. energy: -0.062 local terms energy: -149.547205 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -407.388963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.388963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.388963 (E_RNA) where: Base-Base interactions energy: -250.005 where: short stacking energy: -112.930 Base-Backbone interact. energy: -1.181 local terms energy: -156.202973 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -34.791 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -385.739759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.739759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.739759 (E_RNA) where: Base-Base interactions energy: -249.140 where: short stacking energy: -103.862 Base-Backbone interact. energy: 2.126 local terms energy: -138.725795 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -28.928 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -323.921941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.921941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.921941 (E_RNA) where: Base-Base interactions energy: -203.299 where: short stacking energy: -91.839 Base-Backbone interact. energy: 1.609 local terms energy: -122.231946 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -17.040 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -331.805409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.805409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.805409 (E_RNA) where: Base-Base interactions energy: -214.906 where: short stacking energy: -111.513 Base-Backbone interact. energy: -1.286 local terms energy: -115.613485 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -272.044802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.044802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.044802 (E_RNA) where: Base-Base interactions energy: -164.894 where: short stacking energy: -73.184 Base-Backbone interact. energy: -1.080 local terms energy: -106.070863 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -11.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -547.737891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.737891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.737891 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -163.464 Base-Backbone interact. energy: -1.264 local terms energy: -174.087304 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.557 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -539.703459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.703459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703459 (E_RNA) where: Base-Base interactions energy: -372.943 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.377 local terms energy: -166.383992 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -505.323957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.323957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.323957 (E_RNA) where: Base-Base interactions energy: -331.365 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.019 local terms energy: -173.940699 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -426.790061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.790061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.790061 (E_RNA) where: Base-Base interactions energy: -268.030 where: short stacking energy: -121.727 Base-Backbone interact. energy: -1.604 local terms energy: -157.155377 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -404.982815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.982815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.982815 (E_RNA) where: Base-Base interactions energy: -259.424 where: short stacking energy: -123.845 Base-Backbone interact. energy: -0.822 local terms energy: -144.736874 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -377.605699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.605699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.605699 (E_RNA) where: Base-Base interactions energy: -230.234 where: short stacking energy: -108.307 Base-Backbone interact. energy: -0.144 local terms energy: -147.227728 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -375.987518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.987518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.987518 (E_RNA) where: Base-Base interactions energy: -244.138 where: short stacking energy: -108.299 Base-Backbone interact. energy: -1.835 local terms energy: -130.014786 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -306.397412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.397412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.397412 (E_RNA) where: Base-Base interactions energy: -185.732 where: short stacking energy: -81.347 Base-Backbone interact. energy: 0.999 local terms energy: -121.664621 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -313.429519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.429519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.429519 (E_RNA) where: Base-Base interactions energy: -194.798 where: short stacking energy: -94.796 Base-Backbone interact. energy: 0.850 local terms energy: -119.481504 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -15.717 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: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -273.746805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.746805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.746805 (E_RNA) where: Base-Base interactions energy: -164.113 where: short stacking energy: -83.956 Base-Backbone interact. energy: -0.726 local terms energy: -108.907920 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -544.432712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.432712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.432712 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -162.680 Base-Backbone interact. energy: -2.180 local terms energy: -169.162098 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -45.230 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -537.710498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.710498 (E_RNA) where: Base-Base interactions energy: -373.901 where: short stacking energy: -145.516 Base-Backbone interact. energy: -1.192 local terms energy: -162.617748 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -509.815623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.815623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.815623 (E_RNA) where: Base-Base interactions energy: -334.497 where: short stacking energy: -158.322 Base-Backbone interact. energy: 0.567 local terms energy: -175.884978 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -438.937573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.937573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.937573 (E_RNA) where: Base-Base interactions energy: -288.864 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.750 local terms energy: -149.323761 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -398.272144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.272144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.272144 (E_RNA) where: Base-Base interactions energy: -264.022 where: short stacking energy: -111.639 Base-Backbone interact. energy: -1.116 local terms energy: -133.133416 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -24.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -386.254173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.254173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.254173 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -115.628 Base-Backbone interact. energy: -0.201 local terms energy: -129.981176 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.642 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -397.874634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.874634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.874634 (E_RNA) where: Base-Base interactions energy: -249.220 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.573 local terms energy: -148.081314 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -25.071 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -281.680239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.680239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.680239 (E_RNA) where: Base-Base interactions energy: -161.939 where: short stacking energy: -82.107 Base-Backbone interact. energy: -0.032 local terms energy: -119.710180 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -299.863282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.863282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.863282 (E_RNA) where: Base-Base interactions energy: -178.952 where: short stacking energy: -86.010 Base-Backbone interact. energy: -0.269 local terms energy: -120.642131 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -17.177 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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -282.684547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.684547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.684547 (E_RNA) where: Base-Base interactions energy: -185.090 where: short stacking energy: -84.174 Base-Backbone interact. energy: 6.587 local terms energy: -104.181511 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -556.478214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.478214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.478214 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.199 local terms energy: -185.864292 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -527.507214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.507214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.507214 (E_RNA) where: Base-Base interactions energy: -357.205 where: short stacking energy: -139.694 Base-Backbone interact. energy: -1.487 local terms energy: -168.815114 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -500.712875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.712875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.712875 (E_RNA) where: Base-Base interactions energy: -324.041 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.818 local terms energy: -175.853526 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -439.388071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.388071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.388071 (E_RNA) where: Base-Base interactions energy: -281.605 where: short stacking energy: -122.790 Base-Backbone interact. energy: -1.719 local terms energy: -156.063615 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -395.193347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.193347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.193347 (E_RNA) where: Base-Base interactions energy: -247.742 where: short stacking energy: -118.884 Base-Backbone interact. energy: -1.046 local terms energy: -146.406149 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -382.553666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.553666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.553666 (E_RNA) where: Base-Base interactions energy: -250.447 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.450 local terms energy: -131.656996 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -11.978 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -390.831719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.831719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.831719 (E_RNA) where: Base-Base interactions energy: -258.450 where: short stacking energy: -116.197 Base-Backbone interact. energy: -1.079 local terms energy: -131.302676 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.893 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -300.766566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.766566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.766566 (E_RNA) where: Base-Base interactions energy: -172.799 where: short stacking energy: -79.622 Base-Backbone interact. energy: -0.152 local terms energy: -127.815199 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -302.047234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.047234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.047234 (E_RNA) where: Base-Base interactions energy: -179.686 where: short stacking energy: -78.543 Base-Backbone interact. energy: 0.972 local terms energy: -123.334024 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -16.075 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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -312.562164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.562164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.562164 (E_RNA) where: Base-Base interactions energy: -205.436 where: short stacking energy: -94.784 Base-Backbone interact. energy: 0.255 local terms energy: -107.380904 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -13.364 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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -544.741963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.741963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741963 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -158.395 Base-Backbone interact. energy: 0.089 local terms energy: -174.429015 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -534.204551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.204551 (E_RNA) where: Base-Base interactions energy: -350.961 where: short stacking energy: -177.489 Base-Backbone interact. energy: 0.340 local terms energy: -183.583276 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -501.027894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.027894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027894 (E_RNA) where: Base-Base interactions energy: -330.702 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.256 local terms energy: -170.069210 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -436.745176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.745176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.745176 (E_RNA) where: Base-Base interactions energy: -285.900 where: short stacking energy: -137.899 Base-Backbone interact. energy: 2.947 local terms energy: -153.791650 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -416.946120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.946120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.946120 (E_RNA) where: Base-Base interactions energy: -259.778 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.060 local terms energy: -157.108075 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -28.069 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -400.336238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.336238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.336238 (E_RNA) where: Base-Base interactions energy: -260.412 where: short stacking energy: -115.398 Base-Backbone interact. energy: -1.046 local terms energy: -138.878142 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -380.375610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.375610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.375610 (E_RNA) where: Base-Base interactions energy: -254.917 where: short stacking energy: -105.629 Base-Backbone interact. energy: -1.751 local terms energy: -123.707535 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -21.396 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -304.021240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.021240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.021240 (E_RNA) where: Base-Base interactions energy: -190.349 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.568 local terms energy: -113.104372 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -282.153605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.153605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.153605 (E_RNA) where: Base-Base interactions energy: -166.109 where: short stacking energy: -90.113 Base-Backbone interact. energy: 0.326 local terms energy: -116.369904 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -13.961 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -301.429584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.429584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.429584 (E_RNA) where: Base-Base interactions energy: -197.707 where: short stacking energy: -92.908 Base-Backbone interact. energy: -0.157 local terms energy: -103.564985 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -15.364 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: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -570.352574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.352574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352574 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -165.365 Base-Backbone interact. energy: -1.953 local terms energy: -173.395959 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -527.285652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.285652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.285652 (E_RNA) where: Base-Base interactions energy: -339.082 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.253 local terms energy: -187.950963 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -55.364 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: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -496.978438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.978438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.978438 (E_RNA) where: Base-Base interactions energy: -329.914 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.643 local terms energy: -166.421156 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -42.119 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: 402 Temperature: 1.050000 Total energy: -433.410696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.410696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.410696 (E_RNA) where: Base-Base interactions energy: -280.182 where: short stacking energy: -134.300 Base-Backbone interact. energy: -1.212 local terms energy: -152.016097 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -432.653582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.653582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.653582 (E_RNA) where: Base-Base interactions energy: -287.154 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.184 local terms energy: -145.315346 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -29.521 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -443.593430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.593430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.593430 (E_RNA) where: Base-Base interactions energy: -301.996 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.509 local terms energy: -141.088646 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -383.943096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.943096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.943096 (E_RNA) where: Base-Base interactions energy: -253.932 where: short stacking energy: -111.199 Base-Backbone interact. energy: 0.720 local terms energy: -130.730652 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -22.003 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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -285.714298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.714298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.714298 (E_RNA) where: Base-Base interactions energy: -163.238 where: short stacking energy: -83.143 Base-Backbone interact. energy: -0.955 local terms energy: -121.520489 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -361.255878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.255878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.255878 (E_RNA) where: Base-Base interactions energy: -241.968 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.424 local terms energy: -118.864007 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -21.828 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: 402 Temperature: 1.350000 Total energy: -266.669379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.669379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.669379 (E_RNA) where: Base-Base interactions energy: -152.237 where: short stacking energy: -66.329 Base-Backbone interact. energy: -0.130 local terms energy: -114.302654 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -5.344 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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -543.859678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.859678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859678 (E_RNA) where: Base-Base interactions energy: -356.892 where: short stacking energy: -153.313 Base-Backbone interact. energy: -1.788 local terms energy: -185.179125 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -517.965152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.965152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965152 (E_RNA) where: Base-Base interactions energy: -344.102 where: short stacking energy: -147.720 Base-Backbone interact. energy: 2.598 local terms energy: -176.461152 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -37.117 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: 403 Temperature: 1.000000 Total energy: -527.535705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.535705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535705 (E_RNA) where: Base-Base interactions energy: -336.794 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.892 local terms energy: -189.849434 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -53.716 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -442.535651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.535651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.535651 (E_RNA) where: Base-Base interactions energy: -287.840 where: short stacking energy: -132.552 Base-Backbone interact. energy: -1.103 local terms energy: -153.592233 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -433.671955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.671955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.671955 (E_RNA) where: Base-Base interactions energy: -282.214 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.289 local terms energy: -151.169241 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -42.172 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -395.861403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.861403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.861403 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -102.234 Base-Backbone interact. energy: 0.127 local terms energy: -146.330637 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -392.971301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.971301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.971301 (E_RNA) where: Base-Base interactions energy: -266.934 where: short stacking energy: -111.864 Base-Backbone interact. energy: 1.516 local terms energy: -127.553155 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -341.183232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.183232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.183232 (E_RNA) where: Base-Base interactions energy: -202.607 where: short stacking energy: -91.813 Base-Backbone interact. energy: 0.527 local terms energy: -139.103558 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -283.760594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.760594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.760594 (E_RNA) where: Base-Base interactions energy: -171.797 where: short stacking energy: -74.467 Base-Backbone interact. energy: -0.611 local terms energy: -111.352433 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -272.806935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.806935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.806935 (E_RNA) where: Base-Base interactions energy: -165.832 where: short stacking energy: -67.610 Base-Backbone interact. energy: 0.511 local terms energy: -107.485045 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -538.448170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.448170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.448170 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.397 local terms energy: -178.403341 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -542.046300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.046300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.046300 (E_RNA) where: Base-Base interactions energy: -363.502 where: short stacking energy: -155.356 Base-Backbone interact. energy: 0.379 local terms energy: -178.923016 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -472.497895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.497895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.497895 (E_RNA) where: Base-Base interactions energy: -298.266 where: short stacking energy: -143.424 Base-Backbone interact. energy: -0.285 local terms energy: -173.946503 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -460.321931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.321931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.321931 (E_RNA) where: Base-Base interactions energy: -300.206 where: short stacking energy: -148.721 Base-Backbone interact. energy: 1.604 local terms energy: -161.720042 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -419.982560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.982560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.982560 (E_RNA) where: Base-Base interactions energy: -280.509 where: short stacking energy: -127.408 Base-Backbone interact. energy: -0.677 local terms energy: -138.796917 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -385.851613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.851613 (E_RNA) where: Base-Base interactions energy: -246.640 where: short stacking energy: -108.176 Base-Backbone interact. energy: -0.251 local terms energy: -138.960412 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -394.985608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.985608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985608 (E_RNA) where: Base-Base interactions energy: -252.334 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.268 local terms energy: -142.384171 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -30.094 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -340.797043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.797043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.797043 (E_RNA) where: Base-Base interactions energy: -211.360 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.924 local terms energy: -128.513296 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -336.274211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274211 (E_RNA) where: Base-Base interactions energy: -206.085 where: short stacking energy: -89.435 Base-Backbone interact. energy: -0.073 local terms energy: -130.115426 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -289.900731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.900731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.900731 (E_RNA) where: Base-Base interactions energy: -176.692 where: short stacking energy: -80.347 Base-Backbone interact. energy: -1.078 local terms energy: -112.130782 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -526.919847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.919847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.919847 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -153.976 Base-Backbone interact. energy: -1.083 local terms energy: -176.776877 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -540.310589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.310589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.310589 (E_RNA) where: Base-Base interactions energy: -368.887 where: short stacking energy: -155.335 Base-Backbone interact. energy: -1.101 local terms energy: -170.321767 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -455.379312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.379312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.379312 (E_RNA) where: Base-Base interactions energy: -291.779 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.997 local terms energy: -162.602613 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -456.616631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.616631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.616631 (E_RNA) where: Base-Base interactions energy: -295.641 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.224 local terms energy: -160.751659 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -43.591 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: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -426.529038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.529038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.529038 (E_RNA) where: Base-Base interactions energy: -277.599 where: short stacking energy: -136.555 Base-Backbone interact. energy: 0.059 local terms energy: -148.989180 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -386.378558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.378558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.378558 (E_RNA) where: Base-Base interactions energy: -252.082 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.063 local terms energy: -134.233468 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -379.638918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.638918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.638918 (E_RNA) where: Base-Base interactions energy: -261.850 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.720 local terms energy: -117.068672 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -329.450083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.450083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.450083 (E_RNA) where: Base-Base interactions energy: -205.355 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.609 local terms energy: -123.485421 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -297.816270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.816270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.816270 (E_RNA) where: Base-Base interactions energy: -186.488 where: short stacking energy: -96.853 Base-Backbone interact. energy: 0.663 local terms energy: -111.991355 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -260.713417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.713417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.713417 (E_RNA) where: Base-Base interactions energy: -135.630 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.049 local terms energy: -125.034434 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -11.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -550.142424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.142424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.142424 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -162.179 Base-Backbone interact. energy: -1.958 local terms energy: -176.805365 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -522.517703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.517703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.517703 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -162.740 Base-Backbone interact. energy: -1.003 local terms energy: -166.232520 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -46.075 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -461.644280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.644280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.644280 (E_RNA) where: Base-Base interactions energy: -313.042 where: short stacking energy: -141.732 Base-Backbone interact. energy: -0.172 local terms energy: -148.430693 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -444.728568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.728568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.728568 (E_RNA) where: Base-Base interactions energy: -289.756 where: short stacking energy: -131.288 Base-Backbone interact. energy: -1.929 local terms energy: -153.043643 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -417.644515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.644515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.644515 (E_RNA) where: Base-Base interactions energy: -258.602 where: short stacking energy: -113.540 Base-Backbone interact. energy: -0.521 local terms energy: -158.521276 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -385.987943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.987943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.987943 (E_RNA) where: Base-Base interactions energy: -254.113 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.341 local terms energy: -131.533595 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -25.416 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -363.334078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.334078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.334078 (E_RNA) where: Base-Base interactions energy: -248.434 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.152 local terms energy: -114.747532 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -10.177 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -336.686407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.686407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686407 (E_RNA) where: Base-Base interactions energy: -203.827 where: short stacking energy: -89.879 Base-Backbone interact. energy: 3.503 local terms energy: -136.362006 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -18.443 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -287.008867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.008867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.008867 (E_RNA) where: Base-Base interactions energy: -173.548 where: short stacking energy: -77.590 Base-Backbone interact. energy: 1.143 local terms energy: -114.603711 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -274.270309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.270309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.270309 (E_RNA) where: Base-Base interactions energy: -163.624 where: short stacking energy: -83.020 Base-Backbone interact. energy: 1.370 local terms energy: -112.015953 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -548.041297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041297 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.103 local terms energy: -178.177052 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -46.933 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -486.341297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.341297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.341297 (E_RNA) where: Base-Base interactions energy: -323.015 where: short stacking energy: -141.144 Base-Backbone interact. energy: 1.782 local terms energy: -165.107902 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -38.380 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -489.405582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.405582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.405582 (E_RNA) where: Base-Base interactions energy: -332.353 where: short stacking energy: -144.114 Base-Backbone interact. energy: -2.166 local terms energy: -154.886554 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -432.858978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.858978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.858978 (E_RNA) where: Base-Base interactions energy: -276.984 where: short stacking energy: -126.684 Base-Backbone interact. energy: -0.573 local terms energy: -155.301798 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -429.888987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.888987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.888987 (E_RNA) where: Base-Base interactions energy: -282.650 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.430 local terms energy: -146.809421 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -413.209137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.209137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.209137 (E_RNA) where: Base-Base interactions energy: -262.665 where: short stacking energy: -120.340 Base-Backbone interact. energy: -1.329 local terms energy: -149.214421 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -407.188694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.188694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.188694 (E_RNA) where: Base-Base interactions energy: -271.488 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.540 local terms energy: -135.160831 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -28.018 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -312.459745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.459745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.459745 (E_RNA) where: Base-Base interactions energy: -180.171 where: short stacking energy: -86.562 Base-Backbone interact. energy: -0.527 local terms energy: -131.761034 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -309.220068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.220068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.220068 (E_RNA) where: Base-Base interactions energy: -195.521 where: short stacking energy: -69.192 Base-Backbone interact. energy: -0.102 local terms energy: -113.596776 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -276.505695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.505695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.505695 (E_RNA) where: Base-Base interactions energy: -158.325 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.224 local terms energy: -117.957326 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -549.261494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261494 (E_RNA) where: Base-Base interactions energy: -373.570 where: short stacking energy: -156.495 Base-Backbone interact. energy: -1.644 local terms energy: -174.046812 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -494.869166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.869166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.869166 (E_RNA) where: Base-Base interactions energy: -311.863 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.104 local terms energy: -182.901918 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -496.921589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.921589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.921589 (E_RNA) where: Base-Base interactions energy: -335.739 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.698 local terms energy: -160.484568 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -446.655392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.655392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655392 (E_RNA) where: Base-Base interactions energy: -287.660 where: short stacking energy: -137.770 Base-Backbone interact. energy: -1.262 local terms energy: -157.733694 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -405.607674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.607674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.607674 (E_RNA) where: Base-Base interactions energy: -271.871 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.315 local terms energy: -133.421663 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -410.420366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.420366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.420366 (E_RNA) where: Base-Base interactions energy: -266.883 where: short stacking energy: -123.972 Base-Backbone interact. energy: 0.218 local terms energy: -143.755224 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -31.416 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -395.138235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.138235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.138235 (E_RNA) where: Base-Base interactions energy: -249.571 where: short stacking energy: -101.010 Base-Backbone interact. energy: -0.317 local terms energy: -145.249314 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -292.009389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.009389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.009389 (E_RNA) where: Base-Base interactions energy: -178.201 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.907 local terms energy: -112.901442 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -350.269259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.269259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.269259 (E_RNA) where: Base-Base interactions energy: -219.783 where: short stacking energy: -97.565 Base-Backbone interact. energy: -0.724 local terms energy: -129.762385 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -280.192517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.192517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.192517 (E_RNA) where: Base-Base interactions energy: -158.565 where: short stacking energy: -73.433 Base-Backbone interact. energy: -0.315 local terms energy: -121.312372 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -8.693 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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -552.834392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.834392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.834392 (E_RNA) where: Base-Base interactions energy: -371.122 where: short stacking energy: -158.344 Base-Backbone interact. energy: -1.614 local terms energy: -180.098516 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -515.330947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.330947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.330947 (E_RNA) where: Base-Base interactions energy: -334.743 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.288 local terms energy: -180.299428 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -487.027688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.027688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.027688 (E_RNA) where: Base-Base interactions energy: -313.439 where: short stacking energy: -168.544 Base-Backbone interact. energy: -1.376 local terms energy: -172.212395 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -435.585003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.585003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.585003 (E_RNA) where: Base-Base interactions energy: -272.539 where: short stacking energy: -131.587 Base-Backbone interact. energy: -0.906 local terms energy: -162.139580 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -439.972464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.972464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.972464 (E_RNA) where: Base-Base interactions energy: -292.367 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.402 local terms energy: -147.203951 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -32.047 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: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -400.312254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.312254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.312254 (E_RNA) where: Base-Base interactions energy: -260.307 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.303 local terms energy: -139.702239 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -409.790738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.790738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.790738 (E_RNA) where: Base-Base interactions energy: -272.304 where: short stacking energy: -115.515 Base-Backbone interact. energy: -0.479 local terms energy: -137.007579 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -327.799984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.799984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.799984 (E_RNA) where: Base-Base interactions energy: -200.333 where: short stacking energy: -89.205 Base-Backbone interact. energy: 0.612 local terms energy: -128.078397 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.809 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: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -298.130918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.130918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.130918 (E_RNA) where: Base-Base interactions energy: -181.508 where: short stacking energy: -97.311 Base-Backbone interact. energy: 0.027 local terms energy: -116.649588 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -274.682954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.682954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.682954 (E_RNA) where: Base-Base interactions energy: -151.675 where: short stacking energy: -69.896 Base-Backbone interact. energy: 2.082 local terms energy: -125.089701 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -556.019274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.019274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.019274 (E_RNA) where: Base-Base interactions energy: -376.076 where: short stacking energy: -167.734 Base-Backbone interact. energy: -1.859 local terms energy: -178.084328 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -508.266808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.266808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.266808 (E_RNA) where: Base-Base interactions energy: -345.696 where: short stacking energy: -142.957 Base-Backbone interact. energy: -1.117 local terms energy: -161.454057 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -494.362060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.362060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.362060 (E_RNA) where: Base-Base interactions energy: -324.087 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.083 local terms energy: -170.192308 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -46.749 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -424.923134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.923134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.923134 (E_RNA) where: Base-Base interactions energy: -276.030 where: short stacking energy: -115.261 Base-Backbone interact. energy: -1.620 local terms energy: -147.273247 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -402.636355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.636355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.636355 (E_RNA) where: Base-Base interactions energy: -255.364 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.704 local terms energy: -146.568692 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -25.464 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: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -418.391106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.391106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.391106 (E_RNA) where: Base-Base interactions energy: -265.646 where: short stacking energy: -136.182 Base-Backbone interact. energy: 0.421 local terms energy: -153.166457 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -405.382622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.382622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.382622 (E_RNA) where: Base-Base interactions energy: -282.947 where: short stacking energy: -119.142 Base-Backbone interact. energy: -0.653 local terms energy: -121.782817 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -22.652 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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -334.944552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.944552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.944552 (E_RNA) where: Base-Base interactions energy: -201.148 where: short stacking energy: -100.924 Base-Backbone interact. energy: -0.143 local terms energy: -133.654065 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -282.713371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.713371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.713371 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -75.525 Base-Backbone interact. energy: -0.308 local terms energy: -123.521307 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -274.132226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.132226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.132226 (E_RNA) where: Base-Base interactions energy: -160.290 where: short stacking energy: -81.983 Base-Backbone interact. energy: 4.916 local terms energy: -118.757535 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -552.234512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.234512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.234512 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -159.496 Base-Backbone interact. energy: 2.507 local terms energy: -179.231508 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -525.858607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.858607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.858607 (E_RNA) where: Base-Base interactions energy: -365.771 where: short stacking energy: -153.060 Base-Backbone interact. energy: 1.325 local terms energy: -161.412884 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -519.919407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.919407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.919407 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -173.068 Base-Backbone interact. energy: 1.023 local terms energy: -181.101525 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -53.942 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -418.971078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.971078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.971078 (E_RNA) where: Base-Base interactions energy: -270.368 where: short stacking energy: -123.214 Base-Backbone interact. energy: 1.822 local terms energy: -150.425569 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -441.033081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.033081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.033081 (E_RNA) where: Base-Base interactions energy: -288.526 where: short stacking energy: -133.160 Base-Backbone interact. energy: -0.402 local terms energy: -152.105331 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -400.636006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.636006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.636006 (E_RNA) where: Base-Base interactions energy: -257.532 where: short stacking energy: -101.535 Base-Backbone interact. energy: -0.315 local terms energy: -142.788526 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -29.820 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -403.505406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.505406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.505406 (E_RNA) where: Base-Base interactions energy: -260.285 where: short stacking energy: -111.592 Base-Backbone interact. energy: 1.238 local terms energy: -144.458181 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -347.826768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.826768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.826768 (E_RNA) where: Base-Base interactions energy: -223.525 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.134 local terms energy: -124.168495 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -24.365 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -266.887439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.887439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.887439 (E_RNA) where: Base-Base interactions energy: -151.777 where: short stacking energy: -80.271 Base-Backbone interact. energy: -0.491 local terms energy: -114.619830 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -12.349 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -265.716382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.716382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.716382 (E_RNA) where: Base-Base interactions energy: -155.996 where: short stacking energy: -73.203 Base-Backbone interact. energy: 0.523 local terms energy: -110.243020 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -550.742126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.742126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.742126 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -155.307 Base-Backbone interact. energy: -1.098 local terms energy: -177.057735 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -536.698289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698289 (E_RNA) where: Base-Base interactions energy: -360.489 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.382 local terms energy: -175.827599 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -441.557095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.557095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.557095 (E_RNA) where: Base-Base interactions energy: -283.294 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.668 local terms energy: -157.594813 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -488.526346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.526346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.526346 (E_RNA) where: Base-Base interactions energy: -320.240 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.232 local terms energy: -168.053921 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -427.654938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.654938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.654938 (E_RNA) where: Base-Base interactions energy: -279.786 where: short stacking energy: -130.178 Base-Backbone interact. energy: 0.663 local terms energy: -148.531375 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -29.622 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: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -426.148465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.148465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.148465 (E_RNA) where: Base-Base interactions energy: -286.946 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.338 local terms energy: -138.864399 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -374.990383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.990383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.990383 (E_RNA) where: Base-Base interactions energy: -236.866 where: short stacking energy: -92.722 Base-Backbone interact. energy: -0.014 local terms energy: -138.109884 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -331.895072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.895072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.895072 (E_RNA) where: Base-Base interactions energy: -196.460 where: short stacking energy: -99.673 Base-Backbone interact. energy: 0.190 local terms energy: -135.624956 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -25.059 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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -282.335228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.335228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.335228 (E_RNA) where: Base-Base interactions energy: -157.407 where: short stacking energy: -72.135 Base-Backbone interact. energy: -2.136 local terms energy: -122.791916 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -9.552 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -263.604938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.604938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.604938 (E_RNA) where: Base-Base interactions energy: -152.875 where: short stacking energy: -77.740 Base-Backbone interact. energy: -0.067 local terms energy: -110.662613 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -9.667 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -564.897236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.897236 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -167.057 Base-Backbone interact. energy: -1.969 local terms energy: -168.384837 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -533.020529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.020529 (E_RNA) where: Base-Base interactions energy: -375.050 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.640 local terms energy: -157.331249 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -440.654500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.654500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.654500 (E_RNA) where: Base-Base interactions energy: -288.134 where: short stacking energy: -130.691 Base-Backbone interact. energy: -0.407 local terms energy: -152.113306 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -452.520357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.520357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.520357 (E_RNA) where: Base-Base interactions energy: -289.354 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.252 local terms energy: -162.913844 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -43.930 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -428.321648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.321648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.321648 (E_RNA) where: Base-Base interactions energy: -277.752 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.149 local terms energy: -150.420604 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -381.961729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.961729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.961729 (E_RNA) where: Base-Base interactions energy: -245.615 where: short stacking energy: -111.912 Base-Backbone interact. energy: -0.392 local terms energy: -135.954850 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -32.491 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: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -409.159864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.159864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.159864 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.479 local terms energy: -148.989660 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -312.782792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.782792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.782792 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -80.509 Base-Backbone interact. energy: -0.177 local terms energy: -132.289711 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -18.345 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -281.842961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.842961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.842961 (E_RNA) where: Base-Base interactions energy: -178.941 where: short stacking energy: -90.443 Base-Backbone interact. energy: 2.390 local terms energy: -105.292040 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -262.549148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.549148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.549148 (E_RNA) where: Base-Base interactions energy: -147.245 where: short stacking energy: -72.834 Base-Backbone interact. energy: -0.161 local terms energy: -115.142828 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -14.976 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: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -563.200533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.200533 (E_RNA) where: Base-Base interactions energy: -383.797 where: short stacking energy: -160.361 Base-Backbone interact. energy: -2.034 local terms energy: -177.368964 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -527.763412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.763412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.763412 (E_RNA) where: Base-Base interactions energy: -355.618 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.310 local terms energy: -171.834955 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -43.350 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -451.079320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.079320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.079320 (E_RNA) where: Base-Base interactions energy: -294.935 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.257 local terms energy: -155.887635 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -450.721429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.721429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.721429 (E_RNA) where: Base-Base interactions energy: -284.114 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.344 local terms energy: -166.263533 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -416.328956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.328956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.328956 (E_RNA) where: Base-Base interactions energy: -277.456 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.348 local terms energy: -138.524890 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -424.024764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.024764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.024764 (E_RNA) where: Base-Base interactions energy: -274.931 where: short stacking energy: -117.503 Base-Backbone interact. energy: -0.850 local terms energy: -148.243829 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -28.707 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: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -405.228537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.228537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.228537 (E_RNA) where: Base-Base interactions energy: -259.981 where: short stacking energy: -111.614 Base-Backbone interact. energy: -0.230 local terms energy: -145.017540 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -33.589 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: 414 Temperature: 1.250000 Total energy: -321.916070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.916070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.916070 (E_RNA) where: Base-Base interactions energy: -184.098 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.142 local terms energy: -137.676404 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -280.075987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.075987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.075987 (E_RNA) where: Base-Base interactions energy: -167.974 where: short stacking energy: -77.398 Base-Backbone interact. energy: -1.369 local terms energy: -110.733806 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -264.280835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.280835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.280835 (E_RNA) where: Base-Base interactions energy: -130.514 where: short stacking energy: -57.850 Base-Backbone interact. energy: -1.181 local terms energy: -132.586365 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -23.577 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: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -565.376128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.376128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.376128 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -158.754 Base-Backbone interact. energy: -1.158 local terms energy: -172.043701 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -530.896642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.896642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.896642 (E_RNA) where: Base-Base interactions energy: -356.649 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.393 local terms energy: -173.854385 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -452.779480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.779480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.779480 (E_RNA) where: Base-Base interactions energy: -286.145 where: short stacking energy: -126.061 Base-Backbone interact. energy: -1.798 local terms energy: -164.835829 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -34.978 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -453.903557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.903557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.903557 (E_RNA) where: Base-Base interactions energy: -295.171 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.158 local terms energy: -158.574358 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -440.730490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.730490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.730490 (E_RNA) where: Base-Base interactions energy: -278.247 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.094 local terms energy: -162.390266 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -403.051603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.051603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.051603 (E_RNA) where: Base-Base interactions energy: -267.222 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.336 local terms energy: -135.493111 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -26.276 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -414.488299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.488299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.488299 (E_RNA) where: Base-Base interactions energy: -267.113 where: short stacking energy: -116.921 Base-Backbone interact. energy: -0.928 local terms energy: -146.447654 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -30.094 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: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -301.453867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.453867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.453867 (E_RNA) where: Base-Base interactions energy: -178.926 where: short stacking energy: -90.028 Base-Backbone interact. energy: 2.917 local terms energy: -125.445229 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -17.246 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -301.180937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.180937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.180937 (E_RNA) where: Base-Base interactions energy: -175.891 where: short stacking energy: -82.149 Base-Backbone interact. energy: -1.132 local terms energy: -124.158379 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -17.434 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: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -257.992247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.992247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.992247 (E_RNA) where: Base-Base interactions energy: -142.241 where: short stacking energy: -65.817 Base-Backbone interact. energy: -0.361 local terms energy: -115.389668 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -10.248 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -557.317951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.317951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317951 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -155.480 Base-Backbone interact. energy: -1.662 local terms energy: -170.259873 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -537.331505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.331505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.331505 (E_RNA) where: Base-Base interactions energy: -357.378 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.979 local terms energy: -178.974547 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -452.349044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.349044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.349044 (E_RNA) where: Base-Base interactions energy: -292.262 where: short stacking energy: -122.973 Base-Backbone interact. energy: -0.524 local terms energy: -159.563097 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -446.178793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.178793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.178793 (E_RNA) where: Base-Base interactions energy: -302.428 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.336 local terms energy: -143.414703 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -437.212822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.212822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.212822 (E_RNA) where: Base-Base interactions energy: -284.735 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.679 local terms energy: -151.798844 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -399.104168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.104168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.104168 (E_RNA) where: Base-Base interactions energy: -241.615 where: short stacking energy: -108.671 Base-Backbone interact. energy: 0.018 local terms energy: -157.507171 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -34.677 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: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -409.899194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.899194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.899194 (E_RNA) where: Base-Base interactions energy: -279.098 where: short stacking energy: -128.771 Base-Backbone interact. energy: -1.023 local terms energy: -129.777802 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -280.575335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.575335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.575335 (E_RNA) where: Base-Base interactions energy: -170.840 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.144 local terms energy: -109.590702 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -10.372 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: 416 Temperature: 1.300000 Total energy: -285.140944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.140944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.140944 (E_RNA) where: Base-Base interactions energy: -171.571 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.126 local terms energy: -113.444164 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -14.745 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: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -265.236412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.236412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.236412 (E_RNA) where: Base-Base interactions energy: -160.614 where: short stacking energy: -86.462 Base-Backbone interact. energy: 1.327 local terms energy: -105.949103 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -530.348226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.348226 (E_RNA) where: Base-Base interactions energy: -354.255 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.522 local terms energy: -175.571686 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -516.517212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.517212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.517212 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -150.057 Base-Backbone interact. energy: -1.813 local terms energy: -170.776425 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -46.546 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -455.399681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.399681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.399681 (E_RNA) where: Base-Base interactions energy: -292.377 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.648 local terms energy: -162.374454 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -427.851812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.851812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.851812 (E_RNA) where: Base-Base interactions energy: -279.900 where: short stacking energy: -133.481 Base-Backbone interact. energy: -0.013 local terms energy: -147.938725 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -34.567 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: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -417.134961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.134961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.134961 (E_RNA) where: Base-Base interactions energy: -272.792 where: short stacking energy: -116.976 Base-Backbone interact. energy: -1.631 local terms energy: -142.711697 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -410.829441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.829441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.829441 (E_RNA) where: Base-Base interactions energy: -256.895 where: short stacking energy: -122.652 Base-Backbone interact. energy: -0.385 local terms energy: -153.549969 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -355.230020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.230020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.230020 (E_RNA) where: Base-Base interactions energy: -225.564 where: short stacking energy: -94.054 Base-Backbone interact. energy: -0.233 local terms energy: -129.432485 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -284.143737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.143737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.143737 (E_RNA) where: Base-Base interactions energy: -163.919 where: short stacking energy: -77.083 Base-Backbone interact. energy: -0.316 local terms energy: -119.908410 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -286.306117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.306117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.306117 (E_RNA) where: Base-Base interactions energy: -168.069 where: short stacking energy: -76.064 Base-Backbone interact. energy: -0.926 local terms energy: -117.310791 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -273.403503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.403503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.403503 (E_RNA) where: Base-Base interactions energy: -146.881 where: short stacking energy: -61.488 Base-Backbone interact. energy: -0.265 local terms energy: -126.257428 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -539.198267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.198267 (E_RNA) where: Base-Base interactions energy: -368.431 where: short stacking energy: -148.644 Base-Backbone interact. energy: -1.349 local terms energy: -169.419047 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -42.350 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -537.682644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.682644 (E_RNA) where: Base-Base interactions energy: -368.279 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.623 local terms energy: -168.780449 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -46.714 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -446.671443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.671443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.671443 (E_RNA) where: Base-Base interactions energy: -280.897 where: short stacking energy: -125.751 Base-Backbone interact. energy: 0.335 local terms energy: -166.108859 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -425.894879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.894879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.894879 (E_RNA) where: Base-Base interactions energy: -268.697 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.339 local terms energy: -156.859334 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -450.026514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.026514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.026514 (E_RNA) where: Base-Base interactions energy: -290.018 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.110 local terms energy: -159.898449 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -415.235166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.235166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.235166 (E_RNA) where: Base-Base interactions energy: -273.197 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.669 local terms energy: -141.368657 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -357.015023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.015023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.015023 (E_RNA) where: Base-Base interactions energy: -226.321 where: short stacking energy: -98.807 Base-Backbone interact. energy: 2.490 local terms energy: -133.184293 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -276.432767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.432767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.432767 (E_RNA) where: Base-Base interactions energy: -165.171 where: short stacking energy: -85.776 Base-Backbone interact. energy: -0.469 local terms energy: -110.792698 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.671 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: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -288.471099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.471099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.471099 (E_RNA) where: Base-Base interactions energy: -168.218 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.010 local terms energy: -120.242609 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -18.835 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: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -268.637159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.637159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.637159 (E_RNA) where: Base-Base interactions energy: -152.472 where: short stacking energy: -73.434 Base-Backbone interact. energy: 0.191 local terms energy: -116.356533 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -541.426108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.426108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.426108 (E_RNA) where: Base-Base interactions energy: -371.052 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.845 local terms energy: -169.528910 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -513.148552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.148552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.148552 (E_RNA) where: Base-Base interactions energy: -334.266 where: short stacking energy: -148.220 Base-Backbone interact. energy: -1.060 local terms energy: -177.821863 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -443.466436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.466436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.466436 (E_RNA) where: Base-Base interactions energy: -280.760 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.933 local terms energy: -161.773146 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -34.721 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: 419 Temperature: 1.050000 Total energy: -433.933616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.933616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.933616 (E_RNA) where: Base-Base interactions energy: -274.010 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.722 local terms energy: -159.202165 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -28.518 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: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -414.842897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.842897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.842897 (E_RNA) where: Base-Base interactions energy: -269.401 where: short stacking energy: -112.727 Base-Backbone interact. energy: -0.243 local terms energy: -145.199490 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -402.746982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.746982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.746982 (E_RNA) where: Base-Base interactions energy: -252.096 where: short stacking energy: -114.139 Base-Backbone interact. energy: -0.497 local terms energy: -150.153709 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -30.800 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -332.563772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.563772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.563772 (E_RNA) where: Base-Base interactions energy: -202.454 where: short stacking energy: -103.032 Base-Backbone interact. energy: -1.133 local terms energy: -128.976818 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -287.825837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.825837 (E_RNA) where: Base-Base interactions energy: -172.433 where: short stacking energy: -84.579 Base-Backbone interact. energy: -0.594 local terms energy: -114.799411 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -10.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -302.967890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.967890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.967890 (E_RNA) where: Base-Base interactions energy: -179.026 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.177 local terms energy: -123.763948 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -256.326647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.326647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.326647 (E_RNA) where: Base-Base interactions energy: -142.833 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.284 local terms energy: -113.209396 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.908 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -560.994268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.994268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.994268 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.470 local terms energy: -178.639447 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -508.128087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.128087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.128087 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.486 local terms energy: -171.445756 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -458.004922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.004922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.004922 (E_RNA) where: Base-Base interactions energy: -290.682 where: short stacking energy: -145.414 Base-Backbone interact. energy: -1.192 local terms energy: -166.130914 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -433.939724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.939724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.939724 (E_RNA) where: Base-Base interactions energy: -281.198 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.614 local terms energy: -152.127504 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -421.126959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.126959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.126959 (E_RNA) where: Base-Base interactions energy: -274.589 where: short stacking energy: -118.864 Base-Backbone interact. energy: -0.159 local terms energy: -146.379251 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -28.466 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: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -396.109407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.109407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.109407 (E_RNA) where: Base-Base interactions energy: -259.258 where: short stacking energy: -108.198 Base-Backbone interact. energy: -0.815 local terms energy: -136.036893 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -381.092247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.092247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.092247 (E_RNA) where: Base-Base interactions energy: -244.679 where: short stacking energy: -111.351 Base-Backbone interact. energy: -2.482 local terms energy: -133.930640 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -21.218 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -312.477056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.477056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.477056 (E_RNA) where: Base-Base interactions energy: -177.655 where: short stacking energy: -85.867 Base-Backbone interact. energy: 0.355 local terms energy: -135.177511 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -305.288493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.288493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.288493 (E_RNA) where: Base-Base interactions energy: -190.194 where: short stacking energy: -88.440 Base-Backbone interact. energy: -1.408 local terms energy: -113.686772 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -10.255 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -278.972013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.972013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.972013 (E_RNA) where: Base-Base interactions energy: -163.977 where: short stacking energy: -78.279 Base-Backbone interact. energy: -0.344 local terms energy: -114.650497 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -12.470 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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -543.392984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.392984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.392984 (E_RNA) where: Base-Base interactions energy: -358.797 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.871 local terms energy: -183.724774 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -47.344 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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -526.448126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.448126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.448126 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -147.451 Base-Backbone interact. energy: -1.005 local terms energy: -166.980010 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -467.655861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.655861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.655861 (E_RNA) where: Base-Base interactions energy: -291.757 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.024 local terms energy: -175.874968 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -453.159976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.159976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.159976 (E_RNA) where: Base-Base interactions energy: -288.001 where: short stacking energy: -124.300 Base-Backbone interact. energy: -0.074 local terms energy: -165.085177 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -38.071 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: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -431.447710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.447710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.447710 (E_RNA) where: Base-Base interactions energy: -282.921 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.409 local terms energy: -148.117254 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -399.092305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.092305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.092305 (E_RNA) where: Base-Base interactions energy: -258.984 where: short stacking energy: -120.805 Base-Backbone interact. energy: -0.215 local terms energy: -139.892978 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -368.625698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.625698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.625698 (E_RNA) where: Base-Base interactions energy: -236.633 where: short stacking energy: -107.090 Base-Backbone interact. energy: -1.638 local terms energy: -130.355247 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -25.562 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -326.084806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.084806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.084806 (E_RNA) where: Base-Base interactions energy: -207.876 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.628 local terms energy: -117.580277 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -291.279522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.279522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.279522 (E_RNA) where: Base-Base interactions energy: -175.739 where: short stacking energy: -80.670 Base-Backbone interact. energy: -0.807 local terms energy: -114.733723 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.186 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -285.382994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.382994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.382994 (E_RNA) where: Base-Base interactions energy: -167.114 where: short stacking energy: -67.399 Base-Backbone interact. energy: 1.711 local terms energy: -119.980139 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -538.761373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.761373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.761373 (E_RNA) where: Base-Base interactions energy: -365.521 where: short stacking energy: -144.626 Base-Backbone interact. energy: -1.958 local terms energy: -171.282297 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -534.967064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.967064 (E_RNA) where: Base-Base interactions energy: -360.030 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.834 local terms energy: -174.103105 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -45.979 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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -460.438884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.438884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.438884 (E_RNA) where: Base-Base interactions energy: -292.122 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.212 local terms energy: -168.105194 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -42.027 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: 422 Temperature: 1.050000 Total energy: -440.490022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.490022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.490022 (E_RNA) where: Base-Base interactions energy: -284.230 where: short stacking energy: -135.679 Base-Backbone interact. energy: 0.113 local terms energy: -156.373541 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -425.878082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.878082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.878082 (E_RNA) where: Base-Base interactions energy: -279.519 where: short stacking energy: -125.371 Base-Backbone interact. energy: 0.046 local terms energy: -146.404950 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -401.237875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.237875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.237875 (E_RNA) where: Base-Base interactions energy: -257.092 where: short stacking energy: -107.729 Base-Backbone interact. energy: -0.302 local terms energy: -143.844172 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -355.672416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.672416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.672416 (E_RNA) where: Base-Base interactions energy: -231.564 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.237 local terms energy: -123.871720 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -286.490208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.490208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.490208 (E_RNA) where: Base-Base interactions energy: -164.260 where: short stacking energy: -77.855 Base-Backbone interact. energy: 1.226 local terms energy: -123.455968 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -284.828850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.828850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.828850 (E_RNA) where: Base-Base interactions energy: -161.206 where: short stacking energy: -81.163 Base-Backbone interact. energy: -0.300 local terms energy: -123.322767 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -270.567911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.567911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.567911 (E_RNA) where: Base-Base interactions energy: -151.095 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.555 local terms energy: -118.917679 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -554.926563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.926563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.926563 (E_RNA) where: Base-Base interactions energy: -371.805 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.544 local terms energy: -182.577860 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -52.872 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -538.694352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.694352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.694352 (E_RNA) where: Base-Base interactions energy: -357.968 where: short stacking energy: -168.071 Base-Backbone interact. energy: -1.224 local terms energy: -179.502497 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -461.934656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.934656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.934656 (E_RNA) where: Base-Base interactions energy: -304.088 where: short stacking energy: -135.386 Base-Backbone interact. energy: 0.197 local terms energy: -158.044054 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -434.998056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.998056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.998056 (E_RNA) where: Base-Base interactions energy: -284.276 where: short stacking energy: -132.217 Base-Backbone interact. energy: -1.008 local terms energy: -149.714096 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -426.253759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.253759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.253759 (E_RNA) where: Base-Base interactions energy: -264.927 where: short stacking energy: -124.656 Base-Backbone interact. energy: -0.667 local terms energy: -160.659835 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -35.179 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: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -408.926486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.926486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.926486 (E_RNA) where: Base-Base interactions energy: -272.557 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.265 local terms energy: -136.104368 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -340.250409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.250409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.250409 (E_RNA) where: Base-Base interactions energy: -218.301 where: short stacking energy: -108.247 Base-Backbone interact. energy: -1.210 local terms energy: -120.738919 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -283.621225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.621225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.621225 (E_RNA) where: Base-Base interactions energy: -160.429 where: short stacking energy: -75.150 Base-Backbone interact. energy: -0.221 local terms energy: -122.971529 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -255.157556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.157556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.157556 (E_RNA) where: Base-Base interactions energy: -148.493 where: short stacking energy: -70.981 Base-Backbone interact. energy: -0.504 local terms energy: -106.160795 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -10.348 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: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -268.553468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.553468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.553468 (E_RNA) where: Base-Base interactions energy: -161.448 where: short stacking energy: -76.525 Base-Backbone interact. energy: -0.474 local terms energy: -106.631214 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -532.239356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.239356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.239356 (E_RNA) where: Base-Base interactions energy: -353.583 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.598 local terms energy: -178.058587 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -545.191457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.191457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.191457 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -168.625 Base-Backbone interact. energy: -2.457 local terms energy: -168.728959 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -45.848 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -450.904013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.904013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.904013 (E_RNA) where: Base-Base interactions energy: -290.370 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.060 local terms energy: -160.474177 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -451.551062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.551062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.551062 (E_RNA) where: Base-Base interactions energy: -297.165 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.109 local terms energy: -154.277120 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -418.087009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.087009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.087009 (E_RNA) where: Base-Base interactions energy: -275.602 where: short stacking energy: -131.696 Base-Backbone interact. energy: -2.839 local terms energy: -139.645835 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -401.329626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.329626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.329626 (E_RNA) where: Base-Base interactions energy: -259.025 where: short stacking energy: -107.308 Base-Backbone interact. energy: 1.840 local terms energy: -144.144955 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -364.585443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.585443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.585443 (E_RNA) where: Base-Base interactions energy: -238.292 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.495 local terms energy: -125.799175 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -297.434165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.434165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.434165 (E_RNA) where: Base-Base interactions energy: -178.873 where: short stacking energy: -84.094 Base-Backbone interact. energy: -0.560 local terms energy: -118.000462 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -11.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -268.468434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.468434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.468434 (E_RNA) where: Base-Base interactions energy: -152.889 where: short stacking energy: -77.708 Base-Backbone interact. energy: -0.565 local terms energy: -115.014407 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -250.524242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.524242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.524242 (E_RNA) where: Base-Base interactions energy: -138.497 where: short stacking energy: -63.047 Base-Backbone interact. energy: 1.477 local terms energy: -113.504749 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -3.189 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: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -544.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055512 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.837 local terms energy: -166.569985 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -43.852 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: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -535.246668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.246668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.246668 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.742 local terms energy: -178.334571 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -443.819713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.819713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.819713 (E_RNA) where: Base-Base interactions energy: -298.744 where: short stacking energy: -133.973 Base-Backbone interact. energy: 0.086 local terms energy: -145.162246 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -28.481 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -419.265862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.265862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.265862 (E_RNA) where: Base-Base interactions energy: -280.898 where: short stacking energy: -108.012 Base-Backbone interact. energy: -0.285 local terms energy: -138.082436 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -23.154 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -426.256622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.256622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.256622 (E_RNA) where: Base-Base interactions energy: -263.871 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.287 local terms energy: -162.099356 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -28.537 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -407.610832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.610832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.610832 (E_RNA) where: Base-Base interactions energy: -255.142 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.215 local terms energy: -152.253307 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -28.792 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: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -413.237304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.237304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.237304 (E_RNA) where: Base-Base interactions energy: -275.702 where: short stacking energy: -116.831 Base-Backbone interact. energy: 2.674 local terms energy: -140.210163 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -308.454356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.454356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.454356 (E_RNA) where: Base-Base interactions energy: -181.552 where: short stacking energy: -91.362 Base-Backbone interact. energy: 0.916 local terms energy: -127.819107 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -299.223161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.223161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.223161 (E_RNA) where: Base-Base interactions energy: -174.240 where: short stacking energy: -92.881 Base-Backbone interact. energy: -0.806 local terms energy: -124.176639 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -228.074439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.074439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.074439 (E_RNA) where: Base-Base interactions energy: -136.961 where: short stacking energy: -68.782 Base-Backbone interact. energy: -1.431 local terms energy: -89.681995 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: 2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -561.727285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.727285 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.679 local terms energy: -183.229010 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -47.192 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -554.856864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.856864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.856864 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.869 local terms energy: -176.124263 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.134 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -450.187583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.187583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.187583 (E_RNA) where: Base-Base interactions energy: -297.052 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.409 local terms energy: -152.726625 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -423.647158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.647158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.647158 (E_RNA) where: Base-Base interactions energy: -274.985 where: short stacking energy: -122.533 Base-Backbone interact. energy: -0.143 local terms energy: -148.519364 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -419.806605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.806605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.806605 (E_RNA) where: Base-Base interactions energy: -256.657 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.284 local terms energy: -162.866022 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -34.281 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -400.901970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.901970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.901970 (E_RNA) where: Base-Base interactions energy: -260.105 where: short stacking energy: -107.824 Base-Backbone interact. energy: -0.254 local terms energy: -140.543023 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -422.736875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.736875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.736875 (E_RNA) where: Base-Base interactions energy: -281.377 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.122 local terms energy: -141.237968 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -295.787768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.787768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.787768 (E_RNA) where: Base-Base interactions energy: -162.985 where: short stacking energy: -76.964 Base-Backbone interact. energy: 0.908 local terms energy: -133.710637 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -319.263061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.263061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.263061 (E_RNA) where: Base-Base interactions energy: -200.687 where: short stacking energy: -86.606 Base-Backbone interact. energy: 0.845 local terms energy: -119.421206 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -16.664 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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -177.066294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.066294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.066294 (E_RNA) where: Base-Base interactions energy: -79.720 where: short stacking energy: -41.737 Base-Backbone interact. energy: -0.602 local terms energy: -96.743506 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -18.593 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -554.725377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.725377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.725377 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.583 local terms energy: -174.186945 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -540.038368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.038368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.038368 (E_RNA) where: Base-Base interactions energy: -370.528 where: short stacking energy: -154.420 Base-Backbone interact. energy: -1.117 local terms energy: -168.392891 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -458.097569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.097569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.097569 (E_RNA) where: Base-Base interactions energy: -287.557 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.675 local terms energy: -169.865575 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -436.968203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.968203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.968203 (E_RNA) where: Base-Base interactions energy: -280.401 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.405 local terms energy: -156.162281 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -414.932860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.932860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.932860 (E_RNA) where: Base-Base interactions energy: -268.781 where: short stacking energy: -125.134 Base-Backbone interact. energy: -0.122 local terms energy: -146.029922 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -453.602023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.602023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.602023 (E_RNA) where: Base-Base interactions energy: -300.485 where: short stacking energy: -122.899 Base-Backbone interact. energy: -0.486 local terms energy: -152.630860 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -368.736092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.736092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.736092 (E_RNA) where: Base-Base interactions energy: -233.430 where: short stacking energy: -108.497 Base-Backbone interact. energy: 0.084 local terms energy: -135.390301 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -307.788513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.788513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.788513 (E_RNA) where: Base-Base interactions energy: -187.668 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.523 local terms energy: -119.598024 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -290.527427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.527427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.527427 (E_RNA) where: Base-Base interactions energy: -174.468 where: short stacking energy: -89.867 Base-Backbone interact. energy: -0.420 local terms energy: -115.639259 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -9.429 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -154.702072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.702072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.702072 (E_RNA) where: Base-Base interactions energy: -58.962 where: short stacking energy: -46.292 Base-Backbone interact. energy: 0.422 local terms energy: -96.162001 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -548.469159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.469159 (E_RNA) where: Base-Base interactions energy: -378.978 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.579 local terms energy: -168.912111 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -537.864062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.864062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.864062 (E_RNA) where: Base-Base interactions energy: -364.097 where: short stacking energy: -152.495 Base-Backbone interact. energy: -1.186 local terms energy: -172.581256 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -478.899785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.899785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.899785 (E_RNA) where: Base-Base interactions energy: -310.407 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.452 local terms energy: -168.041138 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -436.270253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.270253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.270253 (E_RNA) where: Base-Base interactions energy: -272.581 where: short stacking energy: -122.269 Base-Backbone interact. energy: -0.996 local terms energy: -162.693043 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -423.199975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.199975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.199975 (E_RNA) where: Base-Base interactions energy: -273.759 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.296 local terms energy: -149.145665 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -33.923 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -395.403438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.403438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.403438 (E_RNA) where: Base-Base interactions energy: -264.041 where: short stacking energy: -108.989 Base-Backbone interact. energy: -1.088 local terms energy: -130.274230 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -394.122082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.122082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.122082 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -114.538 Base-Backbone interact. energy: 1.638 local terms energy: -141.778769 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -308.445800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.445800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.445800 (E_RNA) where: Base-Base interactions energy: -199.797 where: short stacking energy: -93.286 Base-Backbone interact. energy: 0.038 local terms energy: -108.687258 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -307.294168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.294168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.294168 (E_RNA) where: Base-Base interactions energy: -198.274 where: short stacking energy: -91.480 Base-Backbone interact. energy: 0.704 local terms energy: -109.724246 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -154.328127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.328127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.328127 (E_RNA) where: Base-Base interactions energy: -57.804 where: short stacking energy: -32.381 Base-Backbone interact. energy: -1.374 local terms energy: -95.149588 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -2.821 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -554.059179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.059179 (E_RNA) where: Base-Base interactions energy: -366.593 where: short stacking energy: -155.747 Base-Backbone interact. energy: -1.650 local terms energy: -185.816204 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -532.204361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.204361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.204361 (E_RNA) where: Base-Base interactions energy: -365.644 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.165 local terms energy: -166.395786 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -46.406 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -531.018470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.018470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.018470 (E_RNA) where: Base-Base interactions energy: -351.183 where: short stacking energy: -154.801 Base-Backbone interact. energy: -1.060 local terms energy: -178.775998 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -465.685582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.685582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.685582 (E_RNA) where: Base-Base interactions energy: -314.717 where: short stacking energy: -139.312 Base-Backbone interact. energy: 0.297 local terms energy: -151.265433 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -410.987077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.987077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.987077 (E_RNA) where: Base-Base interactions energy: -265.078 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.546 local terms energy: -145.362858 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -29.406 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -425.176480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.176480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.176480 (E_RNA) where: Base-Base interactions energy: -284.682 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.802 local terms energy: -139.691763 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -390.049203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.049203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.049203 (E_RNA) where: Base-Base interactions energy: -254.086 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.323 local terms energy: -135.639292 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -346.598990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.598990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.598990 (E_RNA) where: Base-Base interactions energy: -226.859 where: short stacking energy: -94.242 Base-Backbone interact. energy: -0.420 local terms energy: -119.320181 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -24.554 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -321.125321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.125321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.125321 (E_RNA) where: Base-Base interactions energy: -197.208 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.204 local terms energy: -123.712913 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -28.279 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: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -157.681329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.681329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.681329 (E_RNA) where: Base-Base interactions energy: -72.200 where: short stacking energy: -48.529 Base-Backbone interact. energy: -1.956 local terms energy: -83.526125 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: 5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -546.831490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.831490 (E_RNA) where: Base-Base interactions energy: -372.195 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.572 local terms energy: -174.064400 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -539.026075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.026075 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.580 local terms energy: -170.131546 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -522.886703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.886703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.886703 (E_RNA) where: Base-Base interactions energy: -349.765 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.753 local terms energy: -172.368394 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -47.182 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: 430 Temperature: 1.050000 Total energy: -449.510021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.510021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.510021 (E_RNA) where: Base-Base interactions energy: -309.591 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.512 local terms energy: -139.407104 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -451.684754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.684754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.684754 (E_RNA) where: Base-Base interactions energy: -286.127 where: short stacking energy: -137.264 Base-Backbone interact. energy: -1.066 local terms energy: -164.492261 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -397.994966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.994966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.994966 (E_RNA) where: Base-Base interactions energy: -247.354 where: short stacking energy: -124.068 Base-Backbone interact. energy: 0.893 local terms energy: -151.533268 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -413.437876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.437876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.437876 (E_RNA) where: Base-Base interactions energy: -260.837 where: short stacking energy: -115.290 Base-Backbone interact. energy: -0.456 local terms energy: -152.144970 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -354.450975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.450975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.450975 (E_RNA) where: Base-Base interactions energy: -227.154 where: short stacking energy: -106.028 Base-Backbone interact. energy: -2.479 local terms energy: -124.818029 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -23.998 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -333.414064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.414064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.414064 (E_RNA) where: Base-Base interactions energy: -219.701 where: short stacking energy: -91.790 Base-Backbone interact. energy: -1.599 local terms energy: -112.114632 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.658 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -145.729827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.729827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.729827 (E_RNA) where: Base-Base interactions energy: -63.182 where: short stacking energy: -41.808 Base-Backbone interact. energy: -0.683 local terms energy: -81.864097 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -10.484 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -537.132580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.132580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132580 (E_RNA) where: Base-Base interactions energy: -353.972 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.511 local terms energy: -182.649021 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -550.006418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.006418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006418 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.838 local terms energy: -178.718711 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -53.653 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -533.361489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.361489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.361489 (E_RNA) where: Base-Base interactions energy: -361.215 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.600 local terms energy: -171.546500 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -46.385 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: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -447.218845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.218845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.218845 (E_RNA) where: Base-Base interactions energy: -293.619 where: short stacking energy: -135.111 Base-Backbone interact. energy: 0.313 local terms energy: -153.912902 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -461.447741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.447741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.447741 (E_RNA) where: Base-Base interactions energy: -304.117 where: short stacking energy: -135.950 Base-Backbone interact. energy: -0.601 local terms energy: -156.729138 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -397.558990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.558990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.558990 (E_RNA) where: Base-Base interactions energy: -261.267 where: short stacking energy: -111.628 Base-Backbone interact. energy: 0.716 local terms energy: -137.007910 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -26.073 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: 431 Temperature: 1.200000 Total energy: -384.484444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.484444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.484444 (E_RNA) where: Base-Base interactions energy: -252.051 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.442 local terms energy: -131.991529 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -365.039137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.039137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.039137 (E_RNA) where: Base-Base interactions energy: -219.688 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.054 local terms energy: -145.297518 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -28.708 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -330.914018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.914018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.914018 (E_RNA) where: Base-Base interactions energy: -225.997 where: short stacking energy: -91.490 Base-Backbone interact. energy: -0.894 local terms energy: -104.023386 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -147.764966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.764966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.764966 (E_RNA) where: Base-Base interactions energy: -58.539 where: short stacking energy: -38.717 Base-Backbone interact. energy: -0.274 local terms energy: -88.952688 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -10.523 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -557.807387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.807387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807387 (E_RNA) where: Base-Base interactions energy: -383.289 where: short stacking energy: -163.870 Base-Backbone interact. energy: 0.956 local terms energy: -175.474207 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -529.329173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.329173 (E_RNA) where: Base-Base interactions energy: -346.921 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.120 local terms energy: -182.287888 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -517.659579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.659579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.659579 (E_RNA) where: Base-Base interactions energy: -355.712 where: short stacking energy: -151.998 Base-Backbone interact. energy: 0.270 local terms energy: -162.217416 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -426.030921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.030921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.030921 (E_RNA) where: Base-Base interactions energy: -283.309 where: short stacking energy: -119.285 Base-Backbone interact. energy: -0.173 local terms energy: -142.548996 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -461.837756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.837756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.837756 (E_RNA) where: Base-Base interactions energy: -308.484 where: short stacking energy: -135.908 Base-Backbone interact. energy: 0.409 local terms energy: -153.763472 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -432.119450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.119450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.119450 (E_RNA) where: Base-Base interactions energy: -290.629 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.054 local terms energy: -141.436534 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -343.667118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.667118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.667118 (E_RNA) where: Base-Base interactions energy: -218.752 where: short stacking energy: -93.139 Base-Backbone interact. energy: 0.839 local terms energy: -125.754017 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.769 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -396.929612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.929612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.929612 (E_RNA) where: Base-Base interactions energy: -257.981 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.015 local terms energy: -138.933634 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -161.690594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.690594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.690594 (E_RNA) where: Base-Base interactions energy: -59.281 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.259 local terms energy: -102.150954 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: 6.069 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -317.631448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.631448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.631448 (E_RNA) where: Base-Base interactions energy: -204.586 where: short stacking energy: -80.326 Base-Backbone interact. energy: -0.585 local terms energy: -112.460002 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -530.510678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.510678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.510678 (E_RNA) where: Base-Base interactions energy: -345.491 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.336 local terms energy: -184.683015 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -531.829876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.829876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.829876 (E_RNA) where: Base-Base interactions energy: -364.491 where: short stacking energy: -140.864 Base-Backbone interact. energy: -0.271 local terms energy: -167.068687 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -44.005 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -514.959769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.959769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.959769 (E_RNA) where: Base-Base interactions energy: -355.357 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.159 local terms energy: -159.444474 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -491.889908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.889908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.889908 (E_RNA) where: Base-Base interactions energy: -331.711 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.292 local terms energy: -159.887026 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -424.761376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.761376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.761376 (E_RNA) where: Base-Base interactions energy: -272.036 where: short stacking energy: -118.292 Base-Backbone interact. energy: -0.722 local terms energy: -152.003393 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -30.325 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -387.167933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.167933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.167933 (E_RNA) where: Base-Base interactions energy: -240.336 where: short stacking energy: -102.230 Base-Backbone interact. energy: -0.315 local terms energy: -146.516582 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -335.330589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.330589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.330589 (E_RNA) where: Base-Base interactions energy: -204.606 where: short stacking energy: -92.904 Base-Backbone interact. energy: 0.101 local terms energy: -130.825480 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -21.388 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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -393.974301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.974301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.974301 (E_RNA) where: Base-Base interactions energy: -261.241 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.319 local terms energy: -132.414164 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -26.024 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -166.087870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.087870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.087870 (E_RNA) where: Base-Base interactions energy: -64.306 where: short stacking energy: -49.643 Base-Backbone interact. energy: -0.898 local terms energy: -100.883953 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: 1.141 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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -330.596496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.596496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.596496 (E_RNA) where: Base-Base interactions energy: -215.946 where: short stacking energy: -85.284 Base-Backbone interact. energy: -0.562 local terms energy: -114.088455 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -19.332 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -550.546196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.546196 (E_RNA) where: Base-Base interactions energy: -390.023 where: short stacking energy: -152.754 Base-Backbone interact. energy: -1.916 local terms energy: -158.606765 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -545.850806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.850806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.850806 (E_RNA) where: Base-Base interactions energy: -369.761 where: short stacking energy: -160.593 Base-Backbone interact. energy: -1.235 local terms energy: -174.854372 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -497.986669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.986669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.986669 (E_RNA) where: Base-Base interactions energy: -332.454 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.483 local terms energy: -165.049579 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -480.038323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.038323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.038323 (E_RNA) where: Base-Base interactions energy: -316.370 where: short stacking energy: -131.316 Base-Backbone interact. energy: -1.847 local terms energy: -161.821768 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -410.413680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.413680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.413680 (E_RNA) where: Base-Base interactions energy: -265.585 where: short stacking energy: -114.891 Base-Backbone interact. energy: 0.465 local terms energy: -145.294360 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -23.118 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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -403.800335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.800335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.800335 (E_RNA) where: Base-Base interactions energy: -269.112 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.139 local terms energy: -134.548825 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -404.870210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.870210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.870210 (E_RNA) where: Base-Base interactions energy: -254.204 where: short stacking energy: -112.393 Base-Backbone interact. energy: -1.005 local terms energy: -149.661702 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -299.347327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.347327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.347327 (E_RNA) where: Base-Base interactions energy: -173.323 where: short stacking energy: -85.735 Base-Backbone interact. energy: 0.029 local terms energy: -126.052895 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -328.831020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.831020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.831020 (E_RNA) where: Base-Base interactions energy: -201.624 where: short stacking energy: -92.344 Base-Backbone interact. energy: -2.193 local terms energy: -125.014145 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -140.911932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.911932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.911932 (E_RNA) where: Base-Base interactions energy: -45.939 where: short stacking energy: -37.896 Base-Backbone interact. energy: 1.565 local terms energy: -96.537379 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: 5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -552.886998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.886998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.886998 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -155.124 Base-Backbone interact. energy: -1.282 local terms energy: -158.682241 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -40.535 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -527.042202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.042202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.042202 (E_RNA) where: Base-Base interactions energy: -343.318 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.578 local terms energy: -183.146226 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -488.169534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.169534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.169534 (E_RNA) where: Base-Base interactions energy: -312.892 where: short stacking energy: -140.928 Base-Backbone interact. energy: -1.710 local terms energy: -173.567645 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -468.590492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.590492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.590492 (E_RNA) where: Base-Base interactions energy: -302.820 where: short stacking energy: -130.505 Base-Backbone interact. energy: -0.928 local terms energy: -164.842838 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -407.903968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.903968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.903968 (E_RNA) where: Base-Base interactions energy: -262.175 where: short stacking energy: -108.186 Base-Backbone interact. energy: 0.267 local terms energy: -145.996021 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -428.754693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.754693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.754693 (E_RNA) where: Base-Base interactions energy: -277.755 where: short stacking energy: -124.565 Base-Backbone interact. energy: -0.437 local terms energy: -150.562522 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -399.555592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.555592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.555592 (E_RNA) where: Base-Base interactions energy: -266.036 where: short stacking energy: -109.497 Base-Backbone interact. energy: -1.776 local terms energy: -131.743221 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -290.353492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.353492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.353492 (E_RNA) where: Base-Base interactions energy: -177.181 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.770 local terms energy: -112.403114 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -7.627 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: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -343.888497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.888497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.888497 (E_RNA) where: Base-Base interactions energy: -215.898 where: short stacking energy: -95.908 Base-Backbone interact. energy: 0.587 local terms energy: -128.576753 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -22.897 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: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -159.446355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.446355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.446355 (E_RNA) where: Base-Base interactions energy: -63.774 where: short stacking energy: -45.395 Base-Backbone interact. energy: -0.288 local terms energy: -95.385087 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -551.155918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.155918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.155918 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -150.371 Base-Backbone interact. energy: -1.235 local terms energy: -165.917831 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -515.526406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.526406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.526406 (E_RNA) where: Base-Base interactions energy: -341.513 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.172 local terms energy: -173.841344 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -46.108 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: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -482.059354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.059354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.059354 (E_RNA) where: Base-Base interactions energy: -311.568 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.752 local terms energy: -169.739211 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -43.383 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: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -483.818496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.818496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.818496 (E_RNA) where: Base-Base interactions energy: -318.803 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.613 local terms energy: -164.402319 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -41.128 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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -417.078902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.078902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.078902 (E_RNA) where: Base-Base interactions energy: -264.228 where: short stacking energy: -129.752 Base-Backbone interact. energy: -0.943 local terms energy: -151.907796 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -409.450725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.450725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.450725 (E_RNA) where: Base-Base interactions energy: -264.275 where: short stacking energy: -130.382 Base-Backbone interact. energy: 2.262 local terms energy: -147.438012 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -405.362370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.362370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.362370 (E_RNA) where: Base-Base interactions energy: -266.425 where: short stacking energy: -110.919 Base-Backbone interact. energy: -1.414 local terms energy: -137.523426 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -25.760 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -310.564713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.564713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.564713 (E_RNA) where: Base-Base interactions energy: -182.085 where: short stacking energy: -81.859 Base-Backbone interact. energy: 0.044 local terms energy: -128.523247 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.758 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -304.500092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.500092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.500092 (E_RNA) where: Base-Base interactions energy: -183.187 where: short stacking energy: -87.809 Base-Backbone interact. energy: 0.909 local terms energy: -122.222053 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -17.098 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: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -175.121526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.121526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.121526 (E_RNA) where: Base-Base interactions energy: -57.361 where: short stacking energy: -37.995 Base-Backbone interact. energy: -0.730 local terms energy: -117.029611 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -561.419451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.419451 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -169.152 Base-Backbone interact. energy: 0.301 local terms energy: -172.866523 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -50.737 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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -520.763848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.763848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.763848 (E_RNA) where: Base-Base interactions energy: -347.861 where: short stacking energy: -128.634 Base-Backbone interact. energy: -0.441 local terms energy: -172.461548 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -40.410 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: 437 Temperature: 1.000000 Total energy: -452.283437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.283437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.283437 (E_RNA) where: Base-Base interactions energy: -293.281 where: short stacking energy: -138.611 Base-Backbone interact. energy: -1.480 local terms energy: -157.522627 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -481.827859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.827859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.827859 (E_RNA) where: Base-Base interactions energy: -324.699 where: short stacking energy: -142.991 Base-Backbone interact. energy: 2.369 local terms energy: -159.498446 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -410.672954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.672954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.672954 (E_RNA) where: Base-Base interactions energy: -267.619 where: short stacking energy: -124.367 Base-Backbone interact. energy: -0.740 local terms energy: -142.314918 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -388.430305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.430305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.430305 (E_RNA) where: Base-Base interactions energy: -259.395 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.012 local terms energy: -129.023691 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -22.969 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: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -396.417962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.417962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.417962 (E_RNA) where: Base-Base interactions energy: -256.572 where: short stacking energy: -102.031 Base-Backbone interact. energy: -1.474 local terms energy: -138.371989 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -19.562 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: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -331.889759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.889759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.889759 (E_RNA) where: Base-Base interactions energy: -195.966 where: short stacking energy: -80.913 Base-Backbone interact. energy: -0.382 local terms energy: -135.541267 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.355 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: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -291.589779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.589779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.589779 (E_RNA) where: Base-Base interactions energy: -165.085 where: short stacking energy: -76.975 Base-Backbone interact. energy: -0.145 local terms energy: -126.360107 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -13.152 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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -146.580204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.580204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.580204 (E_RNA) where: Base-Base interactions energy: -47.369 where: short stacking energy: -37.650 Base-Backbone interact. energy: -0.724 local terms energy: -98.487331 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -555.949807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.949807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.949807 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.294 local terms energy: -176.659352 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -51.407 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -529.222353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.222353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.222353 (E_RNA) where: Base-Base interactions energy: -355.514 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.949 local terms energy: -172.759023 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -45.506 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: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -480.855494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.855494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.855494 (E_RNA) where: Base-Base interactions energy: -321.289 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.495 local terms energy: -159.071406 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -432.617211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.617211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.617211 (E_RNA) where: Base-Base interactions energy: -273.249 where: short stacking energy: -129.902 Base-Backbone interact. energy: -0.168 local terms energy: -159.200459 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -409.201111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.201111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.201111 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -115.456 Base-Backbone interact. energy: 0.442 local terms energy: -147.440227 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -393.310463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.310463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.310463 (E_RNA) where: Base-Base interactions energy: -262.292 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.260 local terms energy: -130.758974 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -25.657 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -386.076207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.076207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.076207 (E_RNA) where: Base-Base interactions energy: -253.200 where: short stacking energy: -106.829 Base-Backbone interact. energy: -0.357 local terms energy: -132.519537 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -20.042 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: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -299.168932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.168932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.168932 (E_RNA) where: Base-Base interactions energy: -191.178 where: short stacking energy: -91.565 Base-Backbone interact. energy: -1.224 local terms energy: -106.767452 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -281.182959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.182959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.182959 (E_RNA) where: Base-Base interactions energy: -153.081 where: short stacking energy: -71.461 Base-Backbone interact. energy: -0.479 local terms energy: -127.623685 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -14.231 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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -168.806656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.806656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.806656 (E_RNA) where: Base-Base interactions energy: -80.314 where: short stacking energy: -44.865 Base-Backbone interact. energy: -0.984 local terms energy: -87.508736 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: 6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -549.134810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.134810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.134810 (E_RNA) where: Base-Base interactions energy: -378.776 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.331 local terms energy: -170.028443 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -514.541116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.541116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.541116 (E_RNA) where: Base-Base interactions energy: -335.436 where: short stacking energy: -142.789 Base-Backbone interact. energy: 0.154 local terms energy: -179.258533 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -45.422 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -488.617749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.617749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.617749 (E_RNA) where: Base-Base interactions energy: -318.492 where: short stacking energy: -148.379 Base-Backbone interact. energy: 1.122 local terms energy: -171.247977 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -432.721178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.721178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.721178 (E_RNA) where: Base-Base interactions energy: -282.342 where: short stacking energy: -133.621 Base-Backbone interact. energy: -0.387 local terms energy: -149.992243 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -436.665102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.665102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.665102 (E_RNA) where: Base-Base interactions energy: -287.473 where: short stacking energy: -118.862 Base-Backbone interact. energy: 0.022 local terms energy: -149.213536 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -401.862211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.862211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.862211 (E_RNA) where: Base-Base interactions energy: -245.887 where: short stacking energy: -117.104 Base-Backbone interact. energy: -1.454 local terms energy: -154.521024 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -34.971 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -386.577248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.577248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.577248 (E_RNA) where: Base-Base interactions energy: -267.360 where: short stacking energy: -105.464 Base-Backbone interact. energy: 0.044 local terms energy: -119.261753 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -288.951075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.951075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.951075 (E_RNA) where: Base-Base interactions energy: -164.337 where: short stacking energy: -84.097 Base-Backbone interact. energy: -1.048 local terms energy: -123.565891 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -16.924 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: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -272.439529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.439529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.439529 (E_RNA) where: Base-Base interactions energy: -161.606 where: short stacking energy: -83.141 Base-Backbone interact. energy: -0.461 local terms energy: -110.372394 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -15.902 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: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -143.445166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.445166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.445166 (E_RNA) where: Base-Base interactions energy: -62.775 where: short stacking energy: -50.547 Base-Backbone interact. energy: -0.232 local terms energy: -80.437909 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: 0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -548.311668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311668 (E_RNA) where: Base-Base interactions energy: -390.499 where: short stacking energy: -158.234 Base-Backbone interact. energy: -1.344 local terms energy: -156.469366 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -516.133842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.133842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.133842 (E_RNA) where: Base-Base interactions energy: -339.024 where: short stacking energy: -142.326 Base-Backbone interact. energy: -1.295 local terms energy: -175.814495 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -488.648747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.648747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.648747 (E_RNA) where: Base-Base interactions energy: -327.819 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.801 local terms energy: -160.028200 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -37.451 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -433.036773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.036773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.036773 (E_RNA) where: Base-Base interactions energy: -269.628 where: short stacking energy: -125.987 Base-Backbone interact. energy: 0.560 local terms energy: -163.968769 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -411.011704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.011704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.011704 (E_RNA) where: Base-Base interactions energy: -281.195 where: short stacking energy: -127.247 Base-Backbone interact. energy: 0.344 local terms energy: -130.160248 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -402.639659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.639659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.639659 (E_RNA) where: Base-Base interactions energy: -260.212 where: short stacking energy: -118.144 Base-Backbone interact. energy: -0.186 local terms energy: -142.241911 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -382.814845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.814845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814845 (E_RNA) where: Base-Base interactions energy: -247.735 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.516 local terms energy: -134.563801 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -296.718173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.718173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.718173 (E_RNA) where: Base-Base interactions energy: -176.397 where: short stacking energy: -70.139 Base-Backbone interact. energy: -1.808 local terms energy: -118.512878 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -14.124 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -282.647236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.647236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.647236 (E_RNA) where: Base-Base interactions energy: -167.441 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.171 local terms energy: -115.034533 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -146.101049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.101049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.101049 (E_RNA) where: Base-Base interactions energy: -52.478 where: short stacking energy: -48.197 Base-Backbone interact. energy: -0.528 local terms energy: -93.095307 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: 3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -564.049684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.049684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049684 (E_RNA) where: Base-Base interactions energy: -396.348 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.362 local terms energy: -167.339893 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -43.816 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -511.177184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.177184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.177184 (E_RNA) where: Base-Base interactions energy: -342.760 where: short stacking energy: -138.174 Base-Backbone interact. energy: -1.638 local terms energy: -166.779772 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -510.948402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.948402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948402 (E_RNA) where: Base-Base interactions energy: -339.774 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.323 local terms energy: -170.852019 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -46.791 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: 441 Temperature: 1.050000 Total energy: -430.773798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.773798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.773798 (E_RNA) where: Base-Base interactions energy: -268.883 where: short stacking energy: -120.947 Base-Backbone interact. energy: -0.517 local terms energy: -161.373974 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -32.178 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -418.516267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.516267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.516267 (E_RNA) where: Base-Base interactions energy: -281.431 where: short stacking energy: -131.532 Base-Backbone interact. energy: 0.717 local terms energy: -137.802099 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -394.852064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.852064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.852064 (E_RNA) where: Base-Base interactions energy: -254.295 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.225 local terms energy: -140.332122 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -26.878 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: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -382.944534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.944534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.944534 (E_RNA) where: Base-Base interactions energy: -248.988 where: short stacking energy: -114.362 Base-Backbone interact. energy: -1.259 local terms energy: -132.697873 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -293.584649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.584649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.584649 (E_RNA) where: Base-Base interactions energy: -163.036 where: short stacking energy: -79.884 Base-Backbone interact. energy: 0.507 local terms energy: -131.055282 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.883 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -298.731307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.731307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.731307 (E_RNA) where: Base-Base interactions energy: -189.265 where: short stacking energy: -84.011 Base-Backbone interact. energy: -1.350 local terms energy: -108.116098 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -21.230 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -158.633954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.633954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.633954 (E_RNA) where: Base-Base interactions energy: -66.206 where: short stacking energy: -53.644 Base-Backbone interact. energy: -0.330 local terms energy: -92.097786 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -559.691865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.691865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691865 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -153.469 Base-Backbone interact. energy: 0.058 local terms energy: -183.984565 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -521.089925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.089925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089925 (E_RNA) where: Base-Base interactions energy: -343.911 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.694 local terms energy: -176.484331 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -496.261291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.261291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.261291 (E_RNA) where: Base-Base interactions energy: -325.045 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.169 local terms energy: -171.047310 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -40.512 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -428.419893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.419893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.419893 (E_RNA) where: Base-Base interactions energy: -272.815 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.718 local terms energy: -154.887582 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -417.323930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.323930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.323930 (E_RNA) where: Base-Base interactions energy: -285.910 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.102 local terms energy: -131.311982 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -404.735722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.735722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.735722 (E_RNA) where: Base-Base interactions energy: -260.737 where: short stacking energy: -110.948 Base-Backbone interact. energy: -0.981 local terms energy: -143.018343 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -384.865356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.865356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.865356 (E_RNA) where: Base-Base interactions energy: -246.715 where: short stacking energy: -106.280 Base-Backbone interact. energy: -0.403 local terms energy: -137.747371 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -307.957762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.957762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.957762 (E_RNA) where: Base-Base interactions energy: -178.041 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.225 local terms energy: -129.691200 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -15.295 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: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -280.675986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.675986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.675986 (E_RNA) where: Base-Base interactions energy: -162.285 where: short stacking energy: -67.915 Base-Backbone interact. energy: -1.034 local terms energy: -117.357504 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -12.384 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -149.876910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.876910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.876910 (E_RNA) where: Base-Base interactions energy: -52.521 where: short stacking energy: -39.665 Base-Backbone interact. energy: 1.813 local terms energy: -99.168434 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: 0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -546.000817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.000817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000817 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.970 local terms energy: -168.291226 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -41.737 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -524.941305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.941305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.941305 (E_RNA) where: Base-Base interactions energy: -353.280 where: short stacking energy: -151.476 Base-Backbone interact. energy: 0.805 local terms energy: -172.465868 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -39.065 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: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -468.658171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.658171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.658171 (E_RNA) where: Base-Base interactions energy: -314.366 where: short stacking energy: -139.511 Base-Backbone interact. energy: -1.191 local terms energy: -153.101590 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -449.895507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.895507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.895507 (E_RNA) where: Base-Base interactions energy: -286.107 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.360 local terms energy: -163.428272 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -421.210530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.210530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.210530 (E_RNA) where: Base-Base interactions energy: -276.865 where: short stacking energy: -130.880 Base-Backbone interact. energy: -0.339 local terms energy: -144.006232 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -31.396 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -391.312949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.312949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.312949 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -99.096 Base-Backbone interact. energy: -1.352 local terms energy: -125.474994 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -21.578 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: 443 Temperature: 1.200000 Total energy: -380.720830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.720830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.720830 (E_RNA) where: Base-Base interactions energy: -239.459 where: short stacking energy: -106.489 Base-Backbone interact. energy: 0.340 local terms energy: -141.601383 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -305.612228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.612228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.612228 (E_RNA) where: Base-Base interactions energy: -186.075 where: short stacking energy: -85.375 Base-Backbone interact. energy: 2.279 local terms energy: -121.816065 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.685 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -290.615343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.615343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.615343 (E_RNA) where: Base-Base interactions energy: -189.615 where: short stacking energy: -98.271 Base-Backbone interact. energy: 1.821 local terms energy: -102.820670 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.032 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -158.464773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.464773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.464773 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -42.807 Base-Backbone interact. energy: -0.694 local terms energy: -94.124815 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -11.485 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: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -505.572532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.572532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.572532 (E_RNA) where: Base-Base interactions energy: -336.199 where: short stacking energy: -144.283 Base-Backbone interact. energy: -1.182 local terms energy: -168.191821 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -543.838183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.838183 (E_RNA) where: Base-Base interactions energy: -369.435 where: short stacking energy: -145.931 Base-Backbone interact. energy: -2.098 local terms energy: -172.304991 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -43.318 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -487.573059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.573059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.573059 (E_RNA) where: Base-Base interactions energy: -330.344 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.139 local terms energy: -157.090167 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -434.319996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.319996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.319996 (E_RNA) where: Base-Base interactions energy: -274.211 where: short stacking energy: -132.041 Base-Backbone interact. energy: -0.146 local terms energy: -159.962191 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -431.836031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.836031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.836031 (E_RNA) where: Base-Base interactions energy: -283.062 where: short stacking energy: -129.862 Base-Backbone interact. energy: -0.525 local terms energy: -148.249581 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -400.247071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.247071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.247071 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -110.555 Base-Backbone interact. energy: -0.311 local terms energy: -144.181194 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -363.752816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.752816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.752816 (E_RNA) where: Base-Base interactions energy: -225.869 where: short stacking energy: -104.459 Base-Backbone interact. energy: 1.097 local terms energy: -138.980519 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -285.448658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.448658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.448658 (E_RNA) where: Base-Base interactions energy: -165.932 where: short stacking energy: -79.575 Base-Backbone interact. energy: -0.672 local terms energy: -118.844083 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.013 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -267.437273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.437273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.437273 (E_RNA) where: Base-Base interactions energy: -159.266 where: short stacking energy: -77.416 Base-Backbone interact. energy: -1.715 local terms energy: -106.456660 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -147.036034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.036034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.036034 (E_RNA) where: Base-Base interactions energy: -61.367 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.402 local terms energy: -85.267436 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -8.556 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: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -515.088703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.088703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.088703 (E_RNA) where: Base-Base interactions energy: -345.388 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.077 local terms energy: -169.624103 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -511.997753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.997753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.997753 (E_RNA) where: Base-Base interactions energy: -335.462 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.481 local terms energy: -176.054627 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -43.504 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -528.172514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.172514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.172514 (E_RNA) where: Base-Base interactions energy: -359.688 where: short stacking energy: -154.243 Base-Backbone interact. energy: -1.466 local terms energy: -167.018547 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -43.146 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: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -444.318103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.318103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.318103 (E_RNA) where: Base-Base interactions energy: -272.922 where: short stacking energy: -136.101 Base-Backbone interact. energy: 0.106 local terms energy: -171.502608 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -422.762256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.762256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.762256 (E_RNA) where: Base-Base interactions energy: -281.826 where: short stacking energy: -115.218 Base-Backbone interact. energy: 0.569 local terms energy: -141.505502 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -26.886 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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -399.696531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.696531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.696531 (E_RNA) where: Base-Base interactions energy: -264.634 where: short stacking energy: -116.556 Base-Backbone interact. energy: 0.202 local terms energy: -135.264807 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -384.284643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.284643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.284643 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -122.371 Base-Backbone interact. energy: -0.854 local terms energy: -124.877421 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -286.341524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.341524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.341524 (E_RNA) where: Base-Base interactions energy: -165.095 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.059 local terms energy: -121.187616 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -306.962643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.962643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.962643 (E_RNA) where: Base-Base interactions energy: -190.258 where: short stacking energy: -83.196 Base-Backbone interact. energy: -3.329 local terms energy: -113.375260 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -160.702158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.702158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.702158 (E_RNA) where: Base-Base interactions energy: -53.769 where: short stacking energy: -51.270 Base-Backbone interact. energy: -1.335 local terms energy: -105.598789 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -514.880207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.880207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.880207 (E_RNA) where: Base-Base interactions energy: -346.287 where: short stacking energy: -154.568 Base-Backbone interact. energy: -1.036 local terms energy: -167.557402 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -523.551955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.551955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.551955 (E_RNA) where: Base-Base interactions energy: -342.923 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.722 local terms energy: -179.906519 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -530.808616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.808616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.808616 (E_RNA) where: Base-Base interactions energy: -374.627 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.407 local terms energy: -155.774550 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -439.792505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.792505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.792505 (E_RNA) where: Base-Base interactions energy: -267.030 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.707 local terms energy: -172.055342 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -409.846440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.846440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.846440 (E_RNA) where: Base-Base interactions energy: -268.694 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.603 local terms energy: -140.549103 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -387.003929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.003929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.003929 (E_RNA) where: Base-Base interactions energy: -250.531 where: short stacking energy: -103.453 Base-Backbone interact. energy: 2.850 local terms energy: -139.323177 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -401.464962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.464962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.464962 (E_RNA) where: Base-Base interactions energy: -259.187 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.919 local terms energy: -141.359087 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -24.176 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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -311.123734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.123734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.123734 (E_RNA) where: Base-Base interactions energy: -193.310 where: short stacking energy: -102.075 Base-Backbone interact. energy: 1.054 local terms energy: -118.867640 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -279.512121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.512121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.512121 (E_RNA) where: Base-Base interactions energy: -154.950 where: short stacking energy: -64.996 Base-Backbone interact. energy: -0.937 local terms energy: -123.625785 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -155.846328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.846328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.846328 (E_RNA) where: Base-Base interactions energy: -52.006 where: short stacking energy: -46.040 Base-Backbone interact. energy: -2.020 local terms energy: -101.819867 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: 0.444 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: 447 Temperature: 0.900000 Total energy: -507.147328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.147328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.147328 (E_RNA) where: Base-Base interactions energy: -339.336 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.133 local terms energy: -167.678739 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -519.940324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.940324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.940324 (E_RNA) where: Base-Base interactions energy: -350.765 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.159 local terms energy: -169.016124 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -44.426 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -529.332360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.332360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.332360 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -139.498 Base-Backbone interact. energy: -1.230 local terms energy: -158.180282 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -420.720542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.720542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.720542 (E_RNA) where: Base-Base interactions energy: -264.873 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.249 local terms energy: -155.598055 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -427.040831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.040831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.040831 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -128.250 Base-Backbone interact. energy: -0.256 local terms energy: -158.683496 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -390.426120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.426120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.426120 (E_RNA) where: Base-Base interactions energy: -253.965 where: short stacking energy: -117.081 Base-Backbone interact. energy: 0.579 local terms energy: -137.040448 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -378.126469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.126469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.126469 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -118.972 Base-Backbone interact. energy: -1.730 local terms energy: -121.037043 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -18.473 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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -305.418642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.418642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.418642 (E_RNA) where: Base-Base interactions energy: -181.440 where: short stacking energy: -83.354 Base-Backbone interact. energy: 1.531 local terms energy: -125.508979 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -284.448599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.448599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.448599 (E_RNA) where: Base-Base interactions energy: -169.144 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.390 local terms energy: -114.914398 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -173.930558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.930558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.930558 (E_RNA) where: Base-Base interactions energy: -83.739 where: short stacking energy: -47.779 Base-Backbone interact. energy: 2.190 local terms energy: -92.380664 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -515.485335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.485335 (E_RNA) where: Base-Base interactions energy: -344.584 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.225 local terms energy: -170.676612 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -515.028393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.028393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.028393 (E_RNA) where: Base-Base interactions energy: -337.937 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.633 local terms energy: -176.458713 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -508.861078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.861078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.861078 (E_RNA) where: Base-Base interactions energy: -345.682 where: short stacking energy: -148.119 Base-Backbone interact. energy: -1.227 local terms energy: -161.952379 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -42.765 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: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -416.821575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.821575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.821575 (E_RNA) where: Base-Base interactions energy: -279.748 where: short stacking energy: -122.621 Base-Backbone interact. energy: -0.622 local terms energy: -136.452304 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -433.826779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.826779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.826779 (E_RNA) where: Base-Base interactions energy: -280.211 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.365 local terms energy: -153.251610 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -409.487421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.487421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.487421 (E_RNA) where: Base-Base interactions energy: -257.729 where: short stacking energy: -115.140 Base-Backbone interact. energy: 0.465 local terms energy: -152.223410 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -33.786 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -398.215578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.215578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.215578 (E_RNA) where: Base-Base interactions energy: -269.099 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.166 local terms energy: -128.949741 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -304.285132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.285132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.285132 (E_RNA) where: Base-Base interactions energy: -175.973 where: short stacking energy: -92.179 Base-Backbone interact. energy: -0.652 local terms energy: -127.660077 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -279.850604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.850604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.850604 (E_RNA) where: Base-Base interactions energy: -160.622 where: short stacking energy: -75.496 Base-Backbone interact. energy: -0.830 local terms energy: -118.398568 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -16.833 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -152.584935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.584935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.584935 (E_RNA) where: Base-Base interactions energy: -42.241 where: short stacking energy: -40.782 Base-Backbone interact. energy: -1.073 local terms energy: -109.271780 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -5.240 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: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -546.241508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.241508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.241508 (E_RNA) where: Base-Base interactions energy: -373.929 where: short stacking energy: -166.479 Base-Backbone interact. energy: -1.701 local terms energy: -170.611035 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -47.524 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: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -497.315433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.315433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.315433 (E_RNA) where: Base-Base interactions energy: -327.366 where: short stacking energy: -147.364 Base-Backbone interact. energy: 0.932 local terms energy: -170.881893 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -524.738051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.738051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.738051 (E_RNA) where: Base-Base interactions energy: -346.544 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.937 local terms energy: -177.256796 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -52.497 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: 449 Temperature: 1.050000 Total energy: -444.133844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.133844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.133844 (E_RNA) where: Base-Base interactions energy: -283.042 where: short stacking energy: -134.198 Base-Backbone interact. energy: -2.030 local terms energy: -159.061604 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -418.113315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.113315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.113315 (E_RNA) where: Base-Base interactions energy: -284.120 where: short stacking energy: -127.677 Base-Backbone interact. energy: 0.481 local terms energy: -134.474994 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -405.580044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.580044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.580044 (E_RNA) where: Base-Base interactions energy: -262.530 where: short stacking energy: -121.273 Base-Backbone interact. energy: -0.529 local terms energy: -142.520962 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -403.787583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.787583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.787583 (E_RNA) where: Base-Base interactions energy: -266.366 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.512 local terms energy: -136.909640 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -33.653 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: 449 Temperature: 1.250000 Total energy: -278.615491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.615491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.615491 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -86.623 Base-Backbone interact. energy: -0.203 local terms energy: -107.527936 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -268.314320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.314320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.314320 (E_RNA) where: Base-Base interactions energy: -159.175 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.248 local terms energy: -108.891152 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -164.110551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.110551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.110551 (E_RNA) where: Base-Base interactions energy: -70.769 where: short stacking energy: -68.449 Base-Backbone interact. energy: 0.582 local terms energy: -93.923317 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -548.821368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.821368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.821368 (E_RNA) where: Base-Base interactions energy: -375.206 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.513 local terms energy: -173.101744 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -518.948982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.948982 (E_RNA) where: Base-Base interactions energy: -352.660 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.165 local terms energy: -166.124004 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -44.324 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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -498.293306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.293306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.293306 (E_RNA) where: Base-Base interactions energy: -339.769 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.757 local terms energy: -157.766686 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -50.878 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: 450 Temperature: 1.050000 Total energy: -436.933027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.933027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.933027 (E_RNA) where: Base-Base interactions energy: -280.352 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.431 local terms energy: -156.149672 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -35.747 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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -425.954620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.954620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.954620 (E_RNA) where: Base-Base interactions energy: -276.111 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.559 local terms energy: -149.285303 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -399.276990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.276990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.276990 (E_RNA) where: Base-Base interactions energy: -262.095 where: short stacking energy: -113.470 Base-Backbone interact. energy: -0.132 local terms energy: -137.050070 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -399.598871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.598871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.598871 (E_RNA) where: Base-Base interactions energy: -254.967 where: short stacking energy: -114.256 Base-Backbone interact. energy: -1.121 local terms energy: -143.510876 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -350.980666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.980666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.980666 (E_RNA) where: Base-Base interactions energy: -231.294 where: short stacking energy: -101.839 Base-Backbone interact. energy: -1.447 local terms energy: -118.239770 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.916 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -286.739185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.739185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.739185 (E_RNA) where: Base-Base interactions energy: -163.151 where: short stacking energy: -73.942 Base-Backbone interact. energy: -0.809 local terms energy: -122.779161 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -12.586 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -144.637897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.637897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.637897 (E_RNA) where: Base-Base interactions energy: -45.811 where: short stacking energy: -45.622 Base-Backbone interact. energy: -0.033 local terms energy: -98.794068 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: 1.713 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -535.424504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.424504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424504 (E_RNA) where: Base-Base interactions energy: -352.033 where: short stacking energy: -153.050 Base-Backbone interact. energy: 2.105 local terms energy: -185.496398 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -46.046 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: 451 Temperature: 0.950000 Total energy: -520.094924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.094924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.094924 (E_RNA) where: Base-Base interactions energy: -349.729 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.076 local terms energy: -170.290246 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -487.911627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.911627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.911627 (E_RNA) where: Base-Base interactions energy: -323.712 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.297 local terms energy: -163.902599 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -430.029600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.029600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.029600 (E_RNA) where: Base-Base interactions energy: -295.431 where: short stacking energy: -124.500 Base-Backbone interact. energy: -0.619 local terms energy: -133.979997 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -28.890 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -425.801039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.801039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.801039 (E_RNA) where: Base-Base interactions energy: -270.405 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.286 local terms energy: -155.110065 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -419.741985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.741985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.741985 (E_RNA) where: Base-Base interactions energy: -258.328 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.997 local terms energy: -160.416839 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -419.711958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.711958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.711958 (E_RNA) where: Base-Base interactions energy: -281.817 where: short stacking energy: -127.038 Base-Backbone interact. energy: -1.178 local terms energy: -136.716633 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -34.080 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -389.293163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.293163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.293163 (E_RNA) where: Base-Base interactions energy: -265.503 where: short stacking energy: -112.574 Base-Backbone interact. energy: -1.067 local terms energy: -122.723064 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -262.598630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.598630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.598630 (E_RNA) where: Base-Base interactions energy: -157.536 where: short stacking energy: -74.868 Base-Backbone interact. energy: -0.412 local terms energy: -104.650237 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -6.561 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: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -158.910328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.910328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.910328 (E_RNA) where: Base-Base interactions energy: -60.395 where: short stacking energy: -46.515 Base-Backbone interact. energy: 0.748 local terms energy: -99.263482 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -13.162 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -534.551721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.551721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.551721 (E_RNA) where: Base-Base interactions energy: -357.272 where: short stacking energy: -152.895 Base-Backbone interact. energy: 0.306 local terms energy: -177.586548 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -527.767223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.767223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.767223 (E_RNA) where: Base-Base interactions energy: -341.420 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.669 local terms energy: -185.678484 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -502.632254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.632254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.632254 (E_RNA) where: Base-Base interactions energy: -334.782 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.256 local terms energy: -167.594161 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.570 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: 452 Temperature: 1.050000 Total energy: -442.012630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.012630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.012630 (E_RNA) where: Base-Base interactions energy: -289.861 where: short stacking energy: -131.676 Base-Backbone interact. energy: -1.419 local terms energy: -150.731942 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -408.477900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.477900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.477900 (E_RNA) where: Base-Base interactions energy: -264.022 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.281 local terms energy: -144.174676 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -408.199260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.199260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.199260 (E_RNA) where: Base-Base interactions energy: -276.633 where: short stacking energy: -128.065 Base-Backbone interact. energy: 1.187 local terms energy: -132.753129 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -395.718464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.718464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.718464 (E_RNA) where: Base-Base interactions energy: -256.951 where: short stacking energy: -108.209 Base-Backbone interact. energy: -0.552 local terms energy: -138.216066 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -23.448 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -357.485961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.485961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.485961 (E_RNA) where: Base-Base interactions energy: -251.754 where: short stacking energy: -98.339 Base-Backbone interact. energy: -1.430 local terms energy: -104.301995 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -18.187 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: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -280.352489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.352489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.352489 (E_RNA) where: Base-Base interactions energy: -166.058 where: short stacking energy: -74.342 Base-Backbone interact. energy: -1.255 local terms energy: -113.039855 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -169.965840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.965840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.965840 (E_RNA) where: Base-Base interactions energy: -68.518 where: short stacking energy: -40.831 Base-Backbone interact. energy: -0.844 local terms energy: -100.604575 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: 5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -530.156969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.156969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.156969 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.676 local terms energy: -167.955126 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.143 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -502.361166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.361166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.361166 (E_RNA) where: Base-Base interactions energy: -334.312 where: short stacking energy: -149.283 Base-Backbone interact. energy: 1.715 local terms energy: -169.763359 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -504.558342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.558342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558342 (E_RNA) where: Base-Base interactions energy: -338.563 where: short stacking energy: -139.772 Base-Backbone interact. energy: 0.068 local terms energy: -166.064196 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -461.454708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.454708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.454708 (E_RNA) where: Base-Base interactions energy: -293.582 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.438 local terms energy: -167.435139 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -37.005 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: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -413.045857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.045857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.045857 (E_RNA) where: Base-Base interactions energy: -259.162 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.770 local terms energy: -153.113978 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -397.270066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.270066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.270066 (E_RNA) where: Base-Base interactions energy: -262.184 where: short stacking energy: -110.783 Base-Backbone interact. energy: -0.670 local terms energy: -134.416233 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -401.031110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.031110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.031110 (E_RNA) where: Base-Base interactions energy: -250.987 where: short stacking energy: -120.865 Base-Backbone interact. energy: 0.137 local terms energy: -150.181079 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -365.798398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.798398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.798398 (E_RNA) where: Base-Base interactions energy: -236.795 where: short stacking energy: -96.855 Base-Backbone interact. energy: -0.303 local terms energy: -128.700446 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -23.022 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: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -274.198689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.198689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.198689 (E_RNA) where: Base-Base interactions energy: -166.033 where: short stacking energy: -70.100 Base-Backbone interact. energy: 4.908 local terms energy: -113.074284 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -5.593 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -157.515131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.515131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.515131 (E_RNA) where: Base-Base interactions energy: -51.109 where: short stacking energy: -40.741 Base-Backbone interact. energy: 1.050 local terms energy: -107.456048 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -541.287167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.287167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.287167 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.068 local terms energy: -174.025784 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -521.373605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.373605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373605 (E_RNA) where: Base-Base interactions energy: -337.616 where: short stacking energy: -140.246 Base-Backbone interact. energy: -0.653 local terms energy: -183.104447 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -46.118 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: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -505.443094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.443094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.443094 (E_RNA) where: Base-Base interactions energy: -337.654 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.797 local terms energy: -166.992208 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -459.750320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.750320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.750320 (E_RNA) where: Base-Base interactions energy: -310.708 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.358 local terms energy: -148.684066 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -32.270 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -435.818700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.818700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.818700 (E_RNA) where: Base-Base interactions energy: -295.395 where: short stacking energy: -124.869 Base-Backbone interact. energy: 3.199 local terms energy: -143.622641 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -401.507542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.507542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.507542 (E_RNA) where: Base-Base interactions energy: -248.638 where: short stacking energy: -116.045 Base-Backbone interact. energy: -0.947 local terms energy: -151.922738 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -31.628 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: 454 Temperature: 1.200000 Total energy: -296.928194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.928194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.928194 (E_RNA) where: Base-Base interactions energy: -191.412 where: short stacking energy: -83.923 Base-Backbone interact. energy: -0.804 local terms energy: -104.711900 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -15.851 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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -367.082002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.082002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.082002 (E_RNA) where: Base-Base interactions energy: -233.184 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.132 local terms energy: -133.765636 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -274.162456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.162456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.162456 (E_RNA) where: Base-Base interactions energy: -148.938 where: short stacking energy: -75.011 Base-Backbone interact. energy: -1.746 local terms energy: -123.479072 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -141.018678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.018678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.018678 (E_RNA) where: Base-Base interactions energy: -47.811 where: short stacking energy: -35.026 Base-Backbone interact. energy: -0.022 local terms energy: -93.185975 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: 4.253 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: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -530.596888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.596888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.596888 (E_RNA) where: Base-Base interactions energy: -352.544 where: short stacking energy: -153.800 Base-Backbone interact. energy: -0.027 local terms energy: -178.026213 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -509.893589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.893589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893589 (E_RNA) where: Base-Base interactions energy: -340.552 where: short stacking energy: -154.484 Base-Backbone interact. energy: -1.014 local terms energy: -168.328164 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -512.252343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.252343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.252343 (E_RNA) where: Base-Base interactions energy: -339.980 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.590 local terms energy: -171.682335 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -46.410 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: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -434.972049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.972049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.972049 (E_RNA) where: Base-Base interactions energy: -274.754 where: short stacking energy: -119.138 Base-Backbone interact. energy: -0.993 local terms energy: -159.224646 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -406.204958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.204958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.204958 (E_RNA) where: Base-Base interactions energy: -261.237 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.681 local terms energy: -144.287025 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -402.841112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.841112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.841112 (E_RNA) where: Base-Base interactions energy: -252.807 where: short stacking energy: -112.787 Base-Backbone interact. energy: -0.214 local terms energy: -149.820985 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -29.663 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -323.545628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.545628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.545628 (E_RNA) where: Base-Base interactions energy: -181.828 where: short stacking energy: -93.807 Base-Backbone interact. energy: -0.302 local terms energy: -141.415659 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -22.406 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: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -294.001198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.001198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.001198 (E_RNA) where: Base-Base interactions energy: -178.851 where: short stacking energy: -93.707 Base-Backbone interact. energy: -0.531 local terms energy: -114.618954 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -22.662 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -322.506073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.506073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.506073 (E_RNA) where: Base-Base interactions energy: -190.199 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.547 local terms energy: -131.759476 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -153.699539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.699539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.699539 (E_RNA) where: Base-Base interactions energy: -73.235 where: short stacking energy: -45.109 Base-Backbone interact. energy: -0.378 local terms energy: -80.086984 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: 4.215 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: 456 Temperature: 0.900000 Total energy: -527.470605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.470605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.470605 (E_RNA) where: Base-Base interactions energy: -359.756 where: short stacking energy: -162.212 Base-Backbone interact. energy: -1.339 local terms energy: -166.375930 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -535.905643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.905643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.905643 (E_RNA) where: Base-Base interactions energy: -361.365 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.133 local terms energy: -174.407508 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -518.044293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.044293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.044293 (E_RNA) where: Base-Base interactions energy: -356.051 where: short stacking energy: -144.962 Base-Backbone interact. energy: -2.885 local terms energy: -159.108796 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -439.066244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.066244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.066244 (E_RNA) where: Base-Base interactions energy: -288.568 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.003 local terms energy: -150.495208 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -42.945 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -421.603607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.603607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.603607 (E_RNA) where: Base-Base interactions energy: -273.726 where: short stacking energy: -112.410 Base-Backbone interact. energy: -0.147 local terms energy: -147.730545 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -396.068873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.068873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.068873 (E_RNA) where: Base-Base interactions energy: -255.001 where: short stacking energy: -111.131 Base-Backbone interact. energy: 0.582 local terms energy: -141.649564 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -305.978009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.978009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.978009 (E_RNA) where: Base-Base interactions energy: -179.536 where: short stacking energy: -92.525 Base-Backbone interact. energy: 0.244 local terms energy: -126.686227 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -17.949 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -309.725549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.725549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.725549 (E_RNA) where: Base-Base interactions energy: -176.109 where: short stacking energy: -83.543 Base-Backbone interact. energy: 3.274 local terms energy: -136.891269 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -15.289 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -288.773300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.773300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.773300 (E_RNA) where: Base-Base interactions energy: -178.712 where: short stacking energy: -83.174 Base-Backbone interact. energy: 1.875 local terms energy: -111.935894 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -144.692786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.692786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.692786 (E_RNA) where: Base-Base interactions energy: -49.665 where: short stacking energy: -39.865 Base-Backbone interact. energy: -1.137 local terms energy: -93.890478 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -11.857 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -536.459423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.459423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.459423 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.559 local terms energy: -176.814206 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -531.480506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.480506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480506 (E_RNA) where: Base-Base interactions energy: -365.439 where: short stacking energy: -137.478 Base-Backbone interact. energy: -1.074 local terms energy: -164.967279 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -40.992 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -507.519127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.519127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.519127 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.306 local terms energy: -162.179145 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -458.359130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.359130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.359130 (E_RNA) where: Base-Base interactions energy: -292.339 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.950 local terms energy: -165.070098 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -418.270720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.270720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.270720 (E_RNA) where: Base-Base interactions energy: -268.009 where: short stacking energy: -124.622 Base-Backbone interact. energy: 1.800 local terms energy: -152.061403 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -31.365 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -417.929900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.929900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.929900 (E_RNA) where: Base-Base interactions energy: -261.033 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.089 local terms energy: -156.807893 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -331.656191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.656191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.656191 (E_RNA) where: Base-Base interactions energy: -217.341 where: short stacking energy: -81.709 Base-Backbone interact. energy: -0.184 local terms energy: -114.131052 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -320.354897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.354897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.354897 (E_RNA) where: Base-Base interactions energy: -190.009 where: short stacking energy: -95.829 Base-Backbone interact. energy: -0.251 local terms energy: -130.095395 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -314.931345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.931345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.931345 (E_RNA) where: Base-Base interactions energy: -192.458 where: short stacking energy: -88.830 Base-Backbone interact. energy: -0.140 local terms energy: -122.333608 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -195.203215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.203215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.203215 (E_RNA) where: Base-Base interactions energy: -99.312 where: short stacking energy: -45.391 Base-Backbone interact. energy: 0.477 local terms energy: -96.368473 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: 9.209 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -553.348809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.348809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.348809 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.687 local terms energy: -160.422383 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -519.797710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.797710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.797710 (E_RNA) where: Base-Base interactions energy: -348.738 where: short stacking energy: -154.149 Base-Backbone interact. energy: -2.044 local terms energy: -169.014900 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -46.357 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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -511.057198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.057198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.057198 (E_RNA) where: Base-Base interactions energy: -342.535 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.263 local terms energy: -168.259504 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -446.757456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.757456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.757456 (E_RNA) where: Base-Base interactions energy: -287.294 where: short stacking energy: -133.100 Base-Backbone interact. energy: 0.961 local terms energy: -160.424958 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -38.390 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -425.739988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.739988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.739988 (E_RNA) where: Base-Base interactions energy: -277.768 where: short stacking energy: -129.623 Base-Backbone interact. energy: -1.005 local terms energy: -146.967718 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -428.213026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.213026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.213026 (E_RNA) where: Base-Base interactions energy: -284.430 where: short stacking energy: -132.067 Base-Backbone interact. energy: -0.448 local terms energy: -143.334636 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -34.031 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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -312.756999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.756999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.756999 (E_RNA) where: Base-Base interactions energy: -180.240 where: short stacking energy: -89.333 Base-Backbone interact. energy: 1.242 local terms energy: -133.759201 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -287.937254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.937254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.937254 (E_RNA) where: Base-Base interactions energy: -174.157 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.920 local terms energy: -112.859961 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -314.315510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.315510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.315510 (E_RNA) where: Base-Base interactions energy: -204.363 where: short stacking energy: -97.124 Base-Backbone interact. energy: -0.485 local terms energy: -109.467870 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -4.394 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -175.316029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.316029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.316029 (E_RNA) where: Base-Base interactions energy: -93.953 where: short stacking energy: -52.531 Base-Backbone interact. energy: 0.969 local terms energy: -82.331742 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: 10.173 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: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -539.149218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.149218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.149218 (E_RNA) where: Base-Base interactions energy: -385.424 where: short stacking energy: -131.779 Base-Backbone interact. energy: 1.508 local terms energy: -155.233376 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -508.345542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.345542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.345542 (E_RNA) where: Base-Base interactions energy: -342.034 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.834 local terms energy: -165.477783 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -501.874423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.874423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.874423 (E_RNA) where: Base-Base interactions energy: -331.760 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.896 local terms energy: -169.217978 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -449.318785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.318785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.318785 (E_RNA) where: Base-Base interactions energy: -280.499 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.271 local terms energy: -168.549670 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -437.930702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.930702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.930702 (E_RNA) where: Base-Base interactions energy: -274.503 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.238 local terms energy: -163.190176 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -412.606468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.606468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.606468 (E_RNA) where: Base-Base interactions energy: -268.592 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.169 local terms energy: -143.845580 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -23.636 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -320.251680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.251680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.251680 (E_RNA) where: Base-Base interactions energy: -188.660 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.671 local terms energy: -130.920176 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -15.810 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -359.654651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.654651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.654651 (E_RNA) where: Base-Base interactions energy: -236.019 where: short stacking energy: -101.989 Base-Backbone interact. energy: 1.452 local terms energy: -125.087560 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -28.702 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: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -271.758034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.758034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.758034 (E_RNA) where: Base-Base interactions energy: -147.341 where: short stacking energy: -73.016 Base-Backbone interact. energy: -0.722 local terms energy: -123.694783 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -158.186897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.186897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.186897 (E_RNA) where: Base-Base interactions energy: -58.490 where: short stacking energy: -49.301 Base-Backbone interact. energy: 0.129 local terms energy: -99.825366 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -3.016 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -535.480538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.480538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.480538 (E_RNA) where: Base-Base interactions energy: -364.994 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.889 local terms energy: -169.598454 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -534.517782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517782 (E_RNA) where: Base-Base interactions energy: -372.301 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.389 local terms energy: -161.827182 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -501.085214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.085214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.085214 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.300 local terms energy: -171.052660 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -450.591969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.591969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.591969 (E_RNA) where: Base-Base interactions energy: -293.176 where: short stacking energy: -139.014 Base-Backbone interact. energy: -0.888 local terms energy: -156.528753 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -34.350 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -410.388004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.388004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.388004 (E_RNA) where: Base-Base interactions energy: -273.612 where: short stacking energy: -119.458 Base-Backbone interact. energy: -0.386 local terms energy: -136.389280 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -30.487 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: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -388.154379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.154379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.154379 (E_RNA) where: Base-Base interactions energy: -259.962 where: short stacking energy: -125.251 Base-Backbone interact. energy: 0.520 local terms energy: -128.712395 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -25.857 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: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -396.608264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.608264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.608264 (E_RNA) where: Base-Base interactions energy: -257.153 where: short stacking energy: -95.552 Base-Backbone interact. energy: 0.233 local terms energy: -139.687828 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -305.565824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.565824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.565824 (E_RNA) where: Base-Base interactions energy: -180.406 where: short stacking energy: -82.898 Base-Backbone interact. energy: 0.069 local terms energy: -125.229417 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -13.156 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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -272.944583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.944583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.944583 (E_RNA) where: Base-Base interactions energy: -170.337 where: short stacking energy: -89.608 Base-Backbone interact. energy: -0.325 local terms energy: -102.282511 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -151.431060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.431060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.431060 (E_RNA) where: Base-Base interactions energy: -44.732 where: short stacking energy: -35.209 Base-Backbone interact. energy: -1.047 local terms energy: -105.651478 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.071 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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -522.205070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.205070 (E_RNA) where: Base-Base interactions energy: -357.872 where: short stacking energy: -151.881 Base-Backbone interact. energy: 0.043 local terms energy: -164.375919 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -42.734 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: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -544.412230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.412230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.412230 (E_RNA) where: Base-Base interactions energy: -367.104 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.838 local terms energy: -176.471001 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -504.254662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.254662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.254662 (E_RNA) where: Base-Base interactions energy: -343.731 where: short stacking energy: -160.696 Base-Backbone interact. energy: 0.863 local terms energy: -161.386774 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -43.463 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -453.555128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.555128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.555128 (E_RNA) where: Base-Base interactions energy: -289.383 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.048 local terms energy: -164.124007 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -439.473403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.473403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.473403 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -127.656 Base-Backbone interact. energy: -1.031 local terms energy: -170.171416 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -410.011815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.011815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.011815 (E_RNA) where: Base-Base interactions energy: -270.390 where: short stacking energy: -130.507 Base-Backbone interact. energy: -0.029 local terms energy: -139.592903 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -388.389131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.389131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.389131 (E_RNA) where: Base-Base interactions energy: -245.877 where: short stacking energy: -108.309 Base-Backbone interact. energy: -1.536 local terms energy: -140.976174 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -290.010798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.010798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.010798 (E_RNA) where: Base-Base interactions energy: -175.507 where: short stacking energy: -83.796 Base-Backbone interact. energy: 0.032 local terms energy: -114.535586 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -9.478 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: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -281.703185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.703185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.703185 (E_RNA) where: Base-Base interactions energy: -157.340 where: short stacking energy: -67.256 Base-Backbone interact. energy: -0.777 local terms energy: -123.585982 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -140.164257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.164257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.164257 (E_RNA) where: Base-Base interactions energy: -51.105 where: short stacking energy: -44.928 Base-Backbone interact. energy: -0.184 local terms energy: -88.875142 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -15.648 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -527.314636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.314636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314636 (E_RNA) where: Base-Base interactions energy: -357.594 where: short stacking energy: -140.460 Base-Backbone interact. energy: 1.021 local terms energy: -170.741933 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -516.142551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.142551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.142551 (E_RNA) where: Base-Base interactions energy: -355.753 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.307 local terms energy: -160.082841 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -496.084992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.084992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.084992 (E_RNA) where: Base-Base interactions energy: -323.594 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.674 local terms energy: -171.816955 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -445.951923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.951923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.951923 (E_RNA) where: Base-Base interactions energy: -286.066 where: short stacking energy: -141.307 Base-Backbone interact. energy: 0.194 local terms energy: -160.079948 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -418.957717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.957717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.957717 (E_RNA) where: Base-Base interactions energy: -265.587 where: short stacking energy: -120.413 Base-Backbone interact. energy: -0.431 local terms energy: -152.939305 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -404.247461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.247461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.247461 (E_RNA) where: Base-Base interactions energy: -260.166 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.613 local terms energy: -143.468525 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -27.874 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: 462 Temperature: 1.200000 Total energy: -404.491255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.491255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.491255 (E_RNA) where: Base-Base interactions energy: -276.566 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.852 local terms energy: -127.073816 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -310.061460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.061460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.061460 (E_RNA) where: Base-Base interactions energy: -190.460 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.685 local terms energy: -118.916082 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -290.805894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.805894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.805894 (E_RNA) where: Base-Base interactions energy: -167.661 where: short stacking energy: -72.647 Base-Backbone interact. energy: -1.136 local terms energy: -122.009362 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -151.274272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.274272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.274272 (E_RNA) where: Base-Base interactions energy: -50.931 where: short stacking energy: -41.308 Base-Backbone interact. energy: 0.578 local terms energy: -100.920852 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -527.253510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.253510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.253510 (E_RNA) where: Base-Base interactions energy: -356.748 where: short stacking energy: -145.470 Base-Backbone interact. energy: 0.556 local terms energy: -171.062201 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -38.826 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -506.992609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.992609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.992609 (E_RNA) where: Base-Base interactions energy: -328.928 where: short stacking energy: -156.924 Base-Backbone interact. energy: -1.013 local terms energy: -177.051568 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.118 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: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -506.742635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.742635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.742635 (E_RNA) where: Base-Base interactions energy: -333.071 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.213 local terms energy: -173.459300 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -443.992833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.992833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.992833 (E_RNA) where: Base-Base interactions energy: -291.686 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.548 local terms energy: -151.758978 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -34.683 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -433.072501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.072501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.072501 (E_RNA) where: Base-Base interactions energy: -288.553 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.210 local terms energy: -144.309507 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -415.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.770095 (E_RNA) where: Base-Base interactions energy: -268.740 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.238 local terms energy: -146.792826 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -388.165594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.165594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.165594 (E_RNA) where: Base-Base interactions energy: -241.073 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.140 local terms energy: -146.952244 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -27.211 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -333.352263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.352263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.352263 (E_RNA) where: Base-Base interactions energy: -209.973 where: short stacking energy: -87.454 Base-Backbone interact. energy: -0.796 local terms energy: -122.583849 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -309.435208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.435208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.435208 (E_RNA) where: Base-Base interactions energy: -207.367 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.375 local terms energy: -101.692724 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -17.928 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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -169.448854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.448854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.448854 (E_RNA) where: Base-Base interactions energy: -56.127 where: short stacking energy: -37.621 Base-Backbone interact. energy: -0.698 local terms energy: -112.623555 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -520.444508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.444508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.444508 (E_RNA) where: Base-Base interactions energy: -350.297 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.700 local terms energy: -169.446820 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -45.445 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: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -526.949957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.949957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.949957 (E_RNA) where: Base-Base interactions energy: -351.313 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.150 local terms energy: -175.486997 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -48.652 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: 464 Temperature: 1.000000 Total energy: -502.930549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.930549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930549 (E_RNA) where: Base-Base interactions energy: -352.555 where: short stacking energy: -133.756 Base-Backbone interact. energy: -1.106 local terms energy: -149.269851 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -433.576074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.576074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.576074 (E_RNA) where: Base-Base interactions energy: -275.980 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.180 local terms energy: -157.416972 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -419.522676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.522676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.522676 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.473 local terms energy: -151.334710 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -405.479724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.479724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.479724 (E_RNA) where: Base-Base interactions energy: -263.853 where: short stacking energy: -119.409 Base-Backbone interact. energy: -0.214 local terms energy: -141.412751 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -34.532 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -397.724643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.724643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.724643 (E_RNA) where: Base-Base interactions energy: -269.016 where: short stacking energy: -123.286 Base-Backbone interact. energy: -1.420 local terms energy: -127.287719 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -25.654 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -344.279146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.279146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.279146 (E_RNA) where: Base-Base interactions energy: -213.422 where: short stacking energy: -95.711 Base-Backbone interact. energy: 0.021 local terms energy: -130.877542 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -292.010218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.010218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.010218 (E_RNA) where: Base-Base interactions energy: -154.094 where: short stacking energy: -77.983 Base-Backbone interact. energy: 0.626 local terms energy: -138.542213 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -154.411920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.411920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.411920 (E_RNA) where: Base-Base interactions energy: -45.403 where: short stacking energy: -42.979 Base-Backbone interact. energy: -0.618 local terms energy: -108.391243 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -524.746396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.746396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.746396 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.394 local terms energy: -165.888651 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -540.624930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.624930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.624930 (E_RNA) where: Base-Base interactions energy: -365.078 where: short stacking energy: -162.304 Base-Backbone interact. energy: 0.298 local terms energy: -175.845302 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -498.830244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.830244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.830244 (E_RNA) where: Base-Base interactions energy: -321.113 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.093 local terms energy: -177.624375 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -432.501029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.501029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.501029 (E_RNA) where: Base-Base interactions energy: -285.402 where: short stacking energy: -124.523 Base-Backbone interact. energy: -1.499 local terms energy: -145.599493 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -32.810 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -436.089614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.089614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.089614 (E_RNA) where: Base-Base interactions energy: -282.651 where: short stacking energy: -128.640 Base-Backbone interact. energy: -0.692 local terms energy: -152.746336 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -395.586219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.586219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.586219 (E_RNA) where: Base-Base interactions energy: -269.724 where: short stacking energy: -113.798 Base-Backbone interact. energy: 1.438 local terms energy: -127.300644 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -379.506212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.506212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.506212 (E_RNA) where: Base-Base interactions energy: -249.411 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.703 local terms energy: -129.392579 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -20.218 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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -358.555434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.555434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.555434 (E_RNA) where: Base-Base interactions energy: -221.709 where: short stacking energy: -93.045 Base-Backbone interact. energy: 0.031 local terms energy: -136.877217 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -29.492 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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -279.967275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.967275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.967275 (E_RNA) where: Base-Base interactions energy: -183.440 where: short stacking energy: -83.584 Base-Backbone interact. energy: -0.903 local terms energy: -95.624436 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -143.598722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.598722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.598722 (E_RNA) where: Base-Base interactions energy: -51.230 where: short stacking energy: -42.579 Base-Backbone interact. energy: 0.771 local terms energy: -93.139395 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -529.330634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.330634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.330634 (E_RNA) where: Base-Base interactions energy: -358.686 where: short stacking energy: -150.795 Base-Backbone interact. energy: -1.321 local terms energy: -169.323394 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -509.695082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.695082 (E_RNA) where: Base-Base interactions energy: -348.774 where: short stacking energy: -136.117 Base-Backbone interact. energy: -0.854 local terms energy: -160.067410 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -38.462 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -502.294648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.294648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.294648 (E_RNA) where: Base-Base interactions energy: -329.001 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.525 local terms energy: -172.768428 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -37.309 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: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -425.576655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.576655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.576655 (E_RNA) where: Base-Base interactions energy: -273.388 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.847 local terms energy: -151.341447 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -426.117541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.117541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.117541 (E_RNA) where: Base-Base interactions energy: -277.756 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.740 local terms energy: -147.621284 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -29.473 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: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -389.598667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.598667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.598667 (E_RNA) where: Base-Base interactions energy: -263.958 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.885 local terms energy: -124.756058 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -386.284428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.284428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.284428 (E_RNA) where: Base-Base interactions energy: -249.203 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.392 local terms energy: -136.690187 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -373.422935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.422935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.422935 (E_RNA) where: Base-Base interactions energy: -254.888 where: short stacking energy: -95.534 Base-Backbone interact. energy: -0.918 local terms energy: -117.617596 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -280.984172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.984172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.984172 (E_RNA) where: Base-Base interactions energy: -166.707 where: short stacking energy: -76.157 Base-Backbone interact. energy: 0.340 local terms energy: -114.616469 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -14.939 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -156.669436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.669436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.669436 (E_RNA) where: Base-Base interactions energy: -59.793 where: short stacking energy: -52.469 Base-Backbone interact. energy: -0.822 local terms energy: -96.053782 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -543.071383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.071383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071383 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -166.363 Base-Backbone interact. energy: -1.069 local terms energy: -170.299057 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -44.982 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -534.238140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.238140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.238140 (E_RNA) where: Base-Base interactions energy: -367.010 where: short stacking energy: -147.731 Base-Backbone interact. energy: 1.204 local terms energy: -168.431979 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -45.135 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -496.827177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.827177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.827177 (E_RNA) where: Base-Base interactions energy: -325.261 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.986 local terms energy: -170.579713 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -427.294807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.294807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.294807 (E_RNA) where: Base-Base interactions energy: -285.613 where: short stacking energy: -120.151 Base-Backbone interact. energy: 1.063 local terms energy: -142.744027 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -417.080700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.080700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.080700 (E_RNA) where: Base-Base interactions energy: -272.310 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.267 local terms energy: -144.504381 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -401.651824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.651824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.651824 (E_RNA) where: Base-Base interactions energy: -260.795 where: short stacking energy: -111.346 Base-Backbone interact. energy: -0.183 local terms energy: -140.673467 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -376.999313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.999313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.999313 (E_RNA) where: Base-Base interactions energy: -255.643 where: short stacking energy: -106.740 Base-Backbone interact. energy: -0.493 local terms energy: -120.862754 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -379.776157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.776157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.776157 (E_RNA) where: Base-Base interactions energy: -247.668 where: short stacking energy: -107.153 Base-Backbone interact. energy: -0.304 local terms energy: -131.804505 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -283.621090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.621090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.621090 (E_RNA) where: Base-Base interactions energy: -167.418 where: short stacking energy: -73.090 Base-Backbone interact. energy: -0.174 local terms energy: -116.029398 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -16.065 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: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -168.948121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.948121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.948121 (E_RNA) where: Base-Base interactions energy: -70.440 where: short stacking energy: -60.427 Base-Backbone interact. energy: 0.044 local terms energy: -98.552628 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -11.554 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: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -543.304497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.304497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.304497 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -144.632 Base-Backbone interact. energy: -1.323 local terms energy: -173.890763 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -524.711361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.711361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.711361 (E_RNA) where: Base-Base interactions energy: -344.480 where: short stacking energy: -153.515 Base-Backbone interact. energy: 0.084 local terms energy: -180.315544 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -491.425863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.425863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.425863 (E_RNA) where: Base-Base interactions energy: -333.506 where: short stacking energy: -146.474 Base-Backbone interact. energy: 1.945 local terms energy: -159.864993 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -446.096265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.096265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.096265 (E_RNA) where: Base-Base interactions energy: -289.371 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.016 local terms energy: -156.709311 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -418.605263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.605263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.605263 (E_RNA) where: Base-Base interactions energy: -266.958 where: short stacking energy: -116.977 Base-Backbone interact. energy: -0.608 local terms energy: -151.039742 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -35.613 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -407.998906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.998906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.998906 (E_RNA) where: Base-Base interactions energy: -271.108 where: short stacking energy: -111.755 Base-Backbone interact. energy: -0.360 local terms energy: -136.531809 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -389.706434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.706434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.706434 (E_RNA) where: Base-Base interactions energy: -242.673 where: short stacking energy: -93.773 Base-Backbone interact. energy: -0.896 local terms energy: -146.137196 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -20.564 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -371.581064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.581064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.581064 (E_RNA) where: Base-Base interactions energy: -243.629 where: short stacking energy: -102.109 Base-Backbone interact. energy: 0.478 local terms energy: -128.430217 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -12.856 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: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -163.364385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.364385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.364385 (E_RNA) where: Base-Base interactions energy: -56.539 where: short stacking energy: -52.873 Base-Backbone interact. energy: -0.130 local terms energy: -106.695642 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -278.974653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.974653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.974653 (E_RNA) where: Base-Base interactions energy: -171.621 where: short stacking energy: -78.801 Base-Backbone interact. energy: 1.780 local terms energy: -109.133875 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -8.753 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: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -546.967683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.967683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967683 (E_RNA) where: Base-Base interactions energy: -373.893 where: short stacking energy: -144.355 Base-Backbone interact. energy: -1.490 local terms energy: -171.585450 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -517.673055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.673055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.673055 (E_RNA) where: Base-Base interactions energy: -347.704 where: short stacking energy: -152.970 Base-Backbone interact. energy: 1.294 local terms energy: -171.263259 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -495.651389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.651389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.651389 (E_RNA) where: Base-Base interactions energy: -319.845 where: short stacking energy: -154.326 Base-Backbone interact. energy: 0.269 local terms energy: -176.076330 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -433.441211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.441211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.441211 (E_RNA) where: Base-Base interactions energy: -276.102 where: short stacking energy: -130.161 Base-Backbone interact. energy: -0.055 local terms energy: -157.283652 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -33.163 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: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -426.606934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.606934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.606934 (E_RNA) where: Base-Base interactions energy: -277.968 where: short stacking energy: -127.314 Base-Backbone interact. energy: -0.454 local terms energy: -148.184719 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -407.229778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.229778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.229778 (E_RNA) where: Base-Base interactions energy: -263.613 where: short stacking energy: -117.756 Base-Backbone interact. energy: 0.246 local terms energy: -143.862892 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -405.393635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.393635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.393635 (E_RNA) where: Base-Base interactions energy: -267.505 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.222 local terms energy: -137.666943 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -353.752372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.752372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.752372 (E_RNA) where: Base-Base interactions energy: -232.049 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.366 local terms energy: -121.337340 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -23.888 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: 469 Temperature: 1.300000 Total energy: -159.491797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.491797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.491797 (E_RNA) where: Base-Base interactions energy: -45.607 where: short stacking energy: -38.434 Base-Backbone interact. energy: -1.153 local terms energy: -112.731499 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: 4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -270.358852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.358852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.358852 (E_RNA) where: Base-Base interactions energy: -162.352 where: short stacking energy: -79.081 Base-Backbone interact. energy: 1.415 local terms energy: -109.422224 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -542.326794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.326794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326794 (E_RNA) where: Base-Base interactions energy: -374.820 where: short stacking energy: -151.109 Base-Backbone interact. energy: -1.436 local terms energy: -166.070822 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -513.302114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.302114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.302114 (E_RNA) where: Base-Base interactions energy: -342.357 where: short stacking energy: -145.480 Base-Backbone interact. energy: -1.437 local terms energy: -169.508375 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -495.210370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.210370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.210370 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.812 local terms energy: -160.249694 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -48.623 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: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -443.911750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.911750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.911750 (E_RNA) where: Base-Base interactions energy: -288.087 where: short stacking energy: -131.468 Base-Backbone interact. energy: -0.649 local terms energy: -155.175134 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -409.137217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.137217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.137217 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.722 local terms energy: -149.744855 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -38.544 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -382.872336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.872336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.872336 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -108.859 Base-Backbone interact. energy: 1.006 local terms energy: -130.398208 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -407.462738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.462738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.462738 (E_RNA) where: Base-Base interactions energy: -271.513 where: short stacking energy: -111.572 Base-Backbone interact. energy: -0.356 local terms energy: -135.593954 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -393.766779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.766779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.766779 (E_RNA) where: Base-Base interactions energy: -256.546 where: short stacking energy: -102.827 Base-Backbone interact. energy: -0.245 local terms energy: -136.975340 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -25.276 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: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -291.943138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.943138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.943138 (E_RNA) where: Base-Base interactions energy: -183.293 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.388 local terms energy: -108.261727 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -20.288 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -151.326013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.326013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.326013 (E_RNA) where: Base-Base interactions energy: -51.494 where: short stacking energy: -36.659 Base-Backbone interact. energy: -0.378 local terms energy: -99.453375 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -531.725252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.725252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.725252 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -138.057 Base-Backbone interact. energy: 0.665 local terms energy: -165.704866 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -507.948463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.948463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.948463 (E_RNA) where: Base-Base interactions energy: -337.158 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.840 local terms energy: -169.950885 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -521.521475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.521475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.521475 (E_RNA) where: Base-Base interactions energy: -354.718 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.477 local terms energy: -166.326670 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -40.611 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: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -440.504860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.504860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.504860 (E_RNA) where: Base-Base interactions energy: -268.251 where: short stacking energy: -130.060 Base-Backbone interact. energy: -1.042 local terms energy: -171.211852 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -412.399155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.399155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.399155 (E_RNA) where: Base-Base interactions energy: -258.710 where: short stacking energy: -116.961 Base-Backbone interact. energy: -1.108 local terms energy: -152.581386 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -420.434425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.434425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.434425 (E_RNA) where: Base-Base interactions energy: -276.001 where: short stacking energy: -122.948 Base-Backbone interact. energy: -1.042 local terms energy: -143.391488 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -380.057060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.057060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.057060 (E_RNA) where: Base-Base interactions energy: -244.960 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.203 local terms energy: -134.894701 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -19.950 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -351.638684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.638684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.638684 (E_RNA) where: Base-Base interactions energy: -230.335 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.360 local terms energy: -120.943602 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -19.815 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: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -285.737871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.737871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.737871 (E_RNA) where: Base-Base interactions energy: -172.299 where: short stacking energy: -84.681 Base-Backbone interact. energy: 0.790 local terms energy: -114.228787 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -167.102882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.102882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.102882 (E_RNA) where: Base-Base interactions energy: -68.839 where: short stacking energy: -45.798 Base-Backbone interact. energy: 1.435 local terms energy: -99.698813 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: 5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -543.284279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.284279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.284279 (E_RNA) where: Base-Base interactions energy: -365.113 where: short stacking energy: -133.177 Base-Backbone interact. energy: -0.412 local terms energy: -177.759017 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -521.181210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.181210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.181210 (E_RNA) where: Base-Base interactions energy: -341.641 where: short stacking energy: -165.598 Base-Backbone interact. energy: -2.015 local terms energy: -177.525626 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -506.642260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.642260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.642260 (E_RNA) where: Base-Base interactions energy: -327.673 where: short stacking energy: -148.550 Base-Backbone interact. energy: -1.266 local terms energy: -177.702513 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -447.010905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.010905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.010905 (E_RNA) where: Base-Base interactions energy: -290.573 where: short stacking energy: -141.501 Base-Backbone interact. energy: -1.285 local terms energy: -155.152814 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -413.375318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.375318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.375318 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -128.288 Base-Backbone interact. energy: -0.501 local terms energy: -159.993274 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -401.370613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.370613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.370613 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -131.040 Base-Backbone interact. energy: -0.199 local terms energy: -135.078326 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -378.033716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.033716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.033716 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -117.206 Base-Backbone interact. energy: 2.410 local terms energy: -134.407535 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -372.541659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.541659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.541659 (E_RNA) where: Base-Base interactions energy: -251.545 where: short stacking energy: -105.963 Base-Backbone interact. energy: -1.846 local terms energy: -119.150763 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -13.637 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -344.390595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.390595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.390595 (E_RNA) where: Base-Base interactions energy: -215.780 where: short stacking energy: -97.805 Base-Backbone interact. energy: 0.983 local terms energy: -129.593316 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -175.872306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.872306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.872306 (E_RNA) where: Base-Base interactions energy: -78.407 where: short stacking energy: -52.274 Base-Backbone interact. energy: -0.291 local terms energy: -97.174728 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: 1.714 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: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -543.253803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.253803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.253803 (E_RNA) where: Base-Base interactions energy: -373.604 where: short stacking energy: -141.886 Base-Backbone interact. energy: -2.801 local terms energy: -166.849049 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -41.943 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: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -523.211874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.211874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.211874 (E_RNA) where: Base-Base interactions energy: -349.735 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.731 local terms energy: -172.746080 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -497.866549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.866549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.866549 (E_RNA) where: Base-Base interactions energy: -341.449 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.417 local terms energy: -156.000413 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -435.965257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.965257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.965257 (E_RNA) where: Base-Base interactions energy: -274.760 where: short stacking energy: -122.982 Base-Backbone interact. energy: -0.075 local terms energy: -161.130734 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -403.921538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.921538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.921538 (E_RNA) where: Base-Base interactions energy: -260.750 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.283 local terms energy: -142.888758 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -414.006611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.006611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.006611 (E_RNA) where: Base-Base interactions energy: -270.648 where: short stacking energy: -135.318 Base-Backbone interact. energy: -0.279 local terms energy: -143.079486 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -33.131 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: 473 Temperature: 1.200000 Total energy: -399.610628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.610628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.610628 (E_RNA) where: Base-Base interactions energy: -270.371 where: short stacking energy: -116.293 Base-Backbone interact. energy: 1.141 local terms energy: -130.380725 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -367.361069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.361069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.361069 (E_RNA) where: Base-Base interactions energy: -241.449 where: short stacking energy: -94.402 Base-Backbone interact. energy: 1.366 local terms energy: -127.278114 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -17.431 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -349.806506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.806506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.806506 (E_RNA) where: Base-Base interactions energy: -237.647 where: short stacking energy: -98.313 Base-Backbone interact. energy: -0.863 local terms energy: -111.295930 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -21.109 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -154.126903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.126903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.126903 (E_RNA) where: Base-Base interactions energy: -49.187 where: short stacking energy: -37.151 Base-Backbone interact. energy: 2.653 local terms energy: -107.593761 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -544.820103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.820103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.820103 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -143.552 Base-Backbone interact. energy: -1.914 local terms energy: -158.805613 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -517.944297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.944297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.944297 (E_RNA) where: Base-Base interactions energy: -337.324 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.651 local terms energy: -179.969564 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -490.471972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.471972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.471972 (E_RNA) where: Base-Base interactions energy: -337.623 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.068 local terms energy: -152.781526 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -438.127727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.127727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.127727 (E_RNA) where: Base-Base interactions energy: -276.656 where: short stacking energy: -134.116 Base-Backbone interact. energy: 0.044 local terms energy: -161.515439 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -411.985888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.985888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.985888 (E_RNA) where: Base-Base interactions energy: -266.751 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.567 local terms energy: -144.668636 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -415.765566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.765566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.765566 (E_RNA) where: Base-Base interactions energy: -268.615 where: short stacking energy: -119.107 Base-Backbone interact. energy: 0.146 local terms energy: -147.296947 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -399.873300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.873300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.873300 (E_RNA) where: Base-Base interactions energy: -268.540 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.451 local terms energy: -130.882220 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -28.279 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: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -346.679091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.679091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.679091 (E_RNA) where: Base-Base interactions energy: -225.394 where: short stacking energy: -89.923 Base-Backbone interact. energy: 1.772 local terms energy: -123.056732 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -372.671913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.671913 (E_RNA) where: Base-Base interactions energy: -244.550 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.235 local terms energy: -127.887200 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -144.576465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.576465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.576465 (E_RNA) where: Base-Base interactions energy: -49.004 where: short stacking energy: -40.652 Base-Backbone interact. energy: -0.536 local terms energy: -95.036314 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -3.306 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -547.783934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.783934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783934 (E_RNA) where: Base-Base interactions energy: -369.084 where: short stacking energy: -139.753 Base-Backbone interact. energy: 0.004 local terms energy: -178.704049 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -498.245359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.245359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.245359 (E_RNA) where: Base-Base interactions energy: -333.038 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.082 local terms energy: -165.125357 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -511.268191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.268191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.268191 (E_RNA) where: Base-Base interactions energy: -338.553 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.430 local terms energy: -172.284948 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -421.780996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.780996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.780996 (E_RNA) where: Base-Base interactions energy: -275.507 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.336 local terms energy: -145.938422 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -32.032 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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -418.603633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.603633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.603633 (E_RNA) where: Base-Base interactions energy: -277.623 where: short stacking energy: -125.016 Base-Backbone interact. energy: 3.844 local terms energy: -144.825279 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -33.033 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -418.651201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.651201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.651201 (E_RNA) where: Base-Base interactions energy: -274.623 where: short stacking energy: -118.801 Base-Backbone interact. energy: -0.269 local terms energy: -143.759111 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -378.988139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.988139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.988139 (E_RNA) where: Base-Base interactions energy: -237.371 where: short stacking energy: -115.212 Base-Backbone interact. energy: 1.926 local terms energy: -143.544000 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -30.096 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: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -338.131022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.131022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.131022 (E_RNA) where: Base-Base interactions energy: -221.260 where: short stacking energy: -92.028 Base-Backbone interact. energy: 3.103 local terms energy: -119.973585 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -347.253029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.253029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.253029 (E_RNA) where: Base-Base interactions energy: -227.354 where: short stacking energy: -104.131 Base-Backbone interact. energy: -1.190 local terms energy: -118.708593 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -144.080796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.080796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.080796 (E_RNA) where: Base-Base interactions energy: -58.239 where: short stacking energy: -47.669 Base-Backbone interact. energy: 0.350 local terms energy: -86.191487 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -525.459749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.459749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.459749 (E_RNA) where: Base-Base interactions energy: -365.687 where: short stacking energy: -134.449 Base-Backbone interact. energy: -2.302 local terms energy: -157.471404 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -517.124079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.124079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.124079 (E_RNA) where: Base-Base interactions energy: -333.446 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.923 local terms energy: -182.755216 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -506.990091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.990091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990091 (E_RNA) where: Base-Base interactions energy: -351.207 where: short stacking energy: -148.512 Base-Backbone interact. energy: -1.520 local terms energy: -154.263135 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -431.009102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.009102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.009102 (E_RNA) where: Base-Base interactions energy: -282.524 where: short stacking energy: -142.571 Base-Backbone interact. energy: -0.471 local terms energy: -148.014598 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -420.181668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.181668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.181668 (E_RNA) where: Base-Base interactions energy: -272.536 where: short stacking energy: -126.569 Base-Backbone interact. energy: 2.029 local terms energy: -149.675015 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -418.437110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.437110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.437110 (E_RNA) where: Base-Base interactions energy: -261.462 where: short stacking energy: -123.738 Base-Backbone interact. energy: -0.169 local terms energy: -156.805300 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -359.837900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.837900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.837900 (E_RNA) where: Base-Base interactions energy: -231.797 where: short stacking energy: -108.553 Base-Backbone interact. energy: -1.125 local terms energy: -126.915560 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -24.794 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: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -291.826569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.826569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.826569 (E_RNA) where: Base-Base interactions energy: -165.557 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.181 local terms energy: -126.089092 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -11.838 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: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -296.171699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.171699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.171699 (E_RNA) where: Base-Base interactions energy: -187.068 where: short stacking energy: -79.214 Base-Backbone interact. energy: 0.598 local terms energy: -109.701395 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -142.149759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.149759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.149759 (E_RNA) where: Base-Base interactions energy: -33.959 where: short stacking energy: -30.675 Base-Backbone interact. energy: 0.844 local terms energy: -109.035336 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.103 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -549.915454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.915454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915454 (E_RNA) where: Base-Base interactions energy: -380.374 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.625 local terms energy: -168.917251 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -45.098 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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -506.559660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.559660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.559660 (E_RNA) where: Base-Base interactions energy: -350.625 where: short stacking energy: -136.322 Base-Backbone interact. energy: -1.245 local terms energy: -154.690122 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -511.883649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.883649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.883649 (E_RNA) where: Base-Base interactions energy: -337.059 where: short stacking energy: -153.798 Base-Backbone interact. energy: -1.292 local terms energy: -173.532218 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -449.645312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.645312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.645312 (E_RNA) where: Base-Base interactions energy: -289.709 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.097 local terms energy: -159.839448 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -31.015 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: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -429.493016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.493016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.493016 (E_RNA) where: Base-Base interactions energy: -284.567 where: short stacking energy: -124.572 Base-Backbone interact. energy: -0.097 local terms energy: -144.828425 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -363.557932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.557932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.557932 (E_RNA) where: Base-Base interactions energy: -210.835 where: short stacking energy: -88.110 Base-Backbone interact. energy: 2.019 local terms energy: -154.742221 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -399.169101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.169101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.169101 (E_RNA) where: Base-Base interactions energy: -245.060 where: short stacking energy: -111.316 Base-Backbone interact. energy: -0.642 local terms energy: -153.467513 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -326.116828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.116828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.116828 (E_RNA) where: Base-Base interactions energy: -202.394 where: short stacking energy: -97.396 Base-Backbone interact. energy: -0.337 local terms energy: -123.385753 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -16.115 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -310.945971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.945971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.945971 (E_RNA) where: Base-Base interactions energy: -197.956 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.193 local terms energy: -112.797131 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -161.568403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.568403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.568403 (E_RNA) where: Base-Base interactions energy: -62.330 where: short stacking energy: -43.492 Base-Backbone interact. energy: -1.138 local terms energy: -98.099865 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -20.717 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: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -526.047931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.047931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.047931 (E_RNA) where: Base-Base interactions energy: -368.874 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.852 local terms energy: -156.321830 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -37.778 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: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -540.275585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.275585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.275585 (E_RNA) where: Base-Base interactions energy: -363.667 where: short stacking energy: -153.421 Base-Backbone interact. energy: 1.290 local terms energy: -177.898500 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -43.642 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -504.940316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.940316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.940316 (E_RNA) where: Base-Base interactions energy: -337.299 where: short stacking energy: -151.791 Base-Backbone interact. energy: -1.046 local terms energy: -166.595669 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -453.753540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.753540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.753540 (E_RNA) where: Base-Base interactions energy: -294.082 where: short stacking energy: -136.299 Base-Backbone interact. energy: -0.008 local terms energy: -159.663485 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -39.432 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -430.879932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.879932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.879932 (E_RNA) where: Base-Base interactions energy: -282.070 where: short stacking energy: -132.422 Base-Backbone interact. energy: -1.508 local terms energy: -147.302537 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -361.214353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.214353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.214353 (E_RNA) where: Base-Base interactions energy: -225.039 where: short stacking energy: -110.673 Base-Backbone interact. energy: 0.503 local terms energy: -136.678954 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -376.662028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.662028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.662028 (E_RNA) where: Base-Base interactions energy: -230.005 where: short stacking energy: -101.482 Base-Backbone interact. energy: -0.653 local terms energy: -146.003795 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -23.781 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -317.188529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.188529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.188529 (E_RNA) where: Base-Base interactions energy: -184.728 where: short stacking energy: -84.003 Base-Backbone interact. energy: -2.038 local terms energy: -130.422893 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -15.589 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: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -329.605722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.605722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.605722 (E_RNA) where: Base-Base interactions energy: -211.522 where: short stacking energy: -93.427 Base-Backbone interact. energy: -0.309 local terms energy: -117.775285 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -161.820100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.820100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.820100 (E_RNA) where: Base-Base interactions energy: -67.698 where: short stacking energy: -67.120 Base-Backbone interact. energy: -1.155 local terms energy: -92.967905 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -519.403276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.403276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.403276 (E_RNA) where: Base-Base interactions energy: -348.782 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.732 local terms energy: -169.889624 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -539.598806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.598806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.598806 (E_RNA) where: Base-Base interactions energy: -372.674 where: short stacking energy: -145.573 Base-Backbone interact. energy: 1.370 local terms energy: -168.294527 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -41.141 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -518.453201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.453201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.453201 (E_RNA) where: Base-Base interactions energy: -352.723 where: short stacking energy: -157.189 Base-Backbone interact. energy: 0.028 local terms energy: -165.758627 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -441.544426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.544426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.544426 (E_RNA) where: Base-Base interactions energy: -290.446 where: short stacking energy: -125.614 Base-Backbone interact. energy: -0.383 local terms energy: -150.715128 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -420.799938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.799938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.799938 (E_RNA) where: Base-Base interactions energy: -272.573 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.091 local terms energy: -148.135826 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -364.536687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.536687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.536687 (E_RNA) where: Base-Base interactions energy: -236.888 where: short stacking energy: -103.877 Base-Backbone interact. energy: -1.115 local terms energy: -126.533557 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -27.265 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: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -363.068501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.068501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.068501 (E_RNA) where: Base-Base interactions energy: -232.575 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.986 local terms energy: -129.507440 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -326.631243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.631243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.631243 (E_RNA) where: Base-Base interactions energy: -202.583 where: short stacking energy: -84.121 Base-Backbone interact. energy: -0.359 local terms energy: -123.689015 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -16.890 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: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -279.953688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.953688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.953688 (E_RNA) where: Base-Base interactions energy: -150.781 where: short stacking energy: -75.448 Base-Backbone interact. energy: 1.079 local terms energy: -130.251822 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.059 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -149.920010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.920010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.920010 (E_RNA) where: Base-Base interactions energy: -39.256 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.238 local terms energy: -110.426260 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -542.760719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.760719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.760719 (E_RNA) where: Base-Base interactions energy: -359.597 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.639 local terms energy: -182.523821 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -513.118416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.118416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.118416 (E_RNA) where: Base-Base interactions energy: -338.581 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.832 local terms energy: -173.704677 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -503.260928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.260928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.260928 (E_RNA) where: Base-Base interactions energy: -336.652 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.207 local terms energy: -166.401714 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -448.465039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.465039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.465039 (E_RNA) where: Base-Base interactions energy: -292.787 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.814 local terms energy: -154.864017 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -38.507 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: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -430.637057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.637057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.637057 (E_RNA) where: Base-Base interactions energy: -282.905 where: short stacking energy: -126.753 Base-Backbone interact. energy: -0.559 local terms energy: -147.172384 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -382.103455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.103455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.103455 (E_RNA) where: Base-Base interactions energy: -241.264 where: short stacking energy: -100.123 Base-Backbone interact. energy: 1.186 local terms energy: -142.025529 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -22.840 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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -366.200820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.200820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.200820 (E_RNA) where: Base-Base interactions energy: -229.534 where: short stacking energy: -101.624 Base-Backbone interact. energy: 0.554 local terms energy: -137.220387 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -315.470351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.470351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.470351 (E_RNA) where: Base-Base interactions energy: -180.402 where: short stacking energy: -84.080 Base-Backbone interact. energy: -0.446 local terms energy: -134.622443 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -286.805365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.805365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.805365 (E_RNA) where: Base-Base interactions energy: -162.198 where: short stacking energy: -76.070 Base-Backbone interact. energy: 1.335 local terms energy: -125.942698 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -160.257295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.257295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.257295 (E_RNA) where: Base-Base interactions energy: -63.430 where: short stacking energy: -54.457 Base-Backbone interact. energy: -0.483 local terms energy: -96.344679 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -2.857 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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -541.714311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.714311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.714311 (E_RNA) where: Base-Base interactions energy: -375.429 where: short stacking energy: -151.194 Base-Backbone interact. energy: -1.329 local terms energy: -164.956904 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -534.059199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059199 (E_RNA) where: Base-Base interactions energy: -363.602 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.480 local terms energy: -169.977469 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -502.791580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.791580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.791580 (E_RNA) where: Base-Base interactions energy: -336.754 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.206 local terms energy: -165.831030 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -46.453 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: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -433.439699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.439699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.439699 (E_RNA) where: Base-Base interactions energy: -281.214 where: short stacking energy: -119.912 Base-Backbone interact. energy: -1.341 local terms energy: -150.885047 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -426.175653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.175653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.175653 (E_RNA) where: Base-Base interactions energy: -271.961 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.129 local terms energy: -154.085723 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -353.615438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.615438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.615438 (E_RNA) where: Base-Base interactions energy: -221.232 where: short stacking energy: -87.735 Base-Backbone interact. energy: 2.283 local terms energy: -134.666787 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -369.934485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.934485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.934485 (E_RNA) where: Base-Base interactions energy: -239.218 where: short stacking energy: -112.257 Base-Backbone interact. energy: -0.291 local terms energy: -130.424873 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -29.089 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: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -309.266842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.266842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.266842 (E_RNA) where: Base-Base interactions energy: -189.764 where: short stacking energy: -90.802 Base-Backbone interact. energy: -1.422 local terms energy: -118.081007 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -271.285071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.285071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.285071 (E_RNA) where: Base-Base interactions energy: -157.623 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.114 local terms energy: -113.547389 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -166.758120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.758120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.758120 (E_RNA) where: Base-Base interactions energy: -50.079 where: short stacking energy: -49.568 Base-Backbone interact. energy: 0.027 local terms energy: -116.705404 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -544.435743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.435743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435743 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.493 local terms energy: -177.864525 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -519.108076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.108076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108076 (E_RNA) where: Base-Base interactions energy: -342.027 where: short stacking energy: -144.807 Base-Backbone interact. energy: -0.607 local terms energy: -176.473652 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -443.397974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.397974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.397974 (E_RNA) where: Base-Base interactions energy: -287.380 where: short stacking energy: -121.723 Base-Backbone interact. energy: -0.174 local terms energy: -155.843782 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -35.583 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: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -475.251557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.251557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.251557 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -138.953 Base-Backbone interact. energy: -1.227 local terms energy: -162.186237 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -390.901837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.901837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.901837 (E_RNA) where: Base-Base interactions energy: -246.623 where: short stacking energy: -121.752 Base-Backbone interact. energy: 1.065 local terms energy: -145.343943 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -415.427376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.427376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.427376 (E_RNA) where: Base-Base interactions energy: -262.886 where: short stacking energy: -124.059 Base-Backbone interact. energy: -0.490 local terms energy: -152.051437 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -33.670 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -364.524442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.524442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.524442 (E_RNA) where: Base-Base interactions energy: -248.821 where: short stacking energy: -107.854 Base-Backbone interact. energy: -0.500 local terms energy: -115.203610 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -340.016181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.016181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.016181 (E_RNA) where: Base-Base interactions energy: -219.626 where: short stacking energy: -88.394 Base-Backbone interact. energy: -0.243 local terms energy: -120.147172 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -19.552 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -283.684108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.684108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.684108 (E_RNA) where: Base-Base interactions energy: -166.521 where: short stacking energy: -87.922 Base-Backbone interact. energy: 1.985 local terms energy: -119.147866 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -148.766374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.766374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.766374 (E_RNA) where: Base-Base interactions energy: -51.890 where: short stacking energy: -44.984 Base-Backbone interact. energy: 0.188 local terms energy: -97.064677 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -541.755613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.755613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.755613 (E_RNA) where: Base-Base interactions energy: -356.326 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.677 local terms energy: -184.752160 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -513.706526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.706526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.706526 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.761 local terms energy: -173.046738 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -459.489778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.489778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.489778 (E_RNA) where: Base-Base interactions energy: -296.717 where: short stacking energy: -138.387 Base-Backbone interact. energy: -0.339 local terms energy: -162.433934 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -461.420939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.420939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.420939 (E_RNA) where: Base-Base interactions energy: -306.454 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.452 local terms energy: -154.515008 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -381.846200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.846200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.846200 (E_RNA) where: Base-Base interactions energy: -245.777 where: short stacking energy: -117.622 Base-Backbone interact. energy: 1.198 local terms energy: -137.267696 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -405.746735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.746735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.746735 (E_RNA) where: Base-Base interactions energy: -269.869 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.656 local terms energy: -135.222486 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -25.510 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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -330.992917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.992917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.992917 (E_RNA) where: Base-Base interactions energy: -208.076 where: short stacking energy: -90.084 Base-Backbone interact. energy: 0.141 local terms energy: -123.058120 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -287.842335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.842335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.842335 (E_RNA) where: Base-Base interactions energy: -167.201 where: short stacking energy: -79.874 Base-Backbone interact. energy: -1.327 local terms energy: -119.314058 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -305.740242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.740242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.740242 (E_RNA) where: Base-Base interactions energy: -181.001 where: short stacking energy: -97.976 Base-Backbone interact. energy: 0.386 local terms energy: -125.125581 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -143.895446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.895446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.895446 (E_RNA) where: Base-Base interactions energy: -51.492 where: short stacking energy: -45.355 Base-Backbone interact. energy: -0.270 local terms energy: -92.133213 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: 3.954 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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -522.095918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.095918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.095918 (E_RNA) where: Base-Base interactions energy: -355.986 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.963 local terms energy: -165.147128 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -519.120562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.120562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.120562 (E_RNA) where: Base-Base interactions energy: -352.951 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.096 local terms energy: -166.073189 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -43.436 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: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -489.195326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.195326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.195326 (E_RNA) where: Base-Base interactions energy: -322.116 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.384 local terms energy: -166.695438 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -38.122 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -430.650144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.650144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.650144 (E_RNA) where: Base-Base interactions energy: -289.026 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.921 local terms energy: -140.703161 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -427.229355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.229355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.229355 (E_RNA) where: Base-Base interactions energy: -275.385 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.191 local terms energy: -151.653580 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -413.859861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.859861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.859861 (E_RNA) where: Base-Base interactions energy: -263.547 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.438 local terms energy: -149.874619 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -31.514 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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -360.566353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.566353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.566353 (E_RNA) where: Base-Base interactions energy: -230.319 where: short stacking energy: -98.863 Base-Backbone interact. energy: -1.034 local terms energy: -129.213244 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -294.455211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.455211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.455211 (E_RNA) where: Base-Base interactions energy: -173.587 where: short stacking energy: -85.389 Base-Backbone interact. energy: -0.475 local terms energy: -120.393450 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -318.385296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.385296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.385296 (E_RNA) where: Base-Base interactions energy: -200.540 where: short stacking energy: -89.133 Base-Backbone interact. energy: 1.457 local terms energy: -119.301995 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -173.155443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.155443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.155443 (E_RNA) where: Base-Base interactions energy: -84.278 where: short stacking energy: -50.595 Base-Backbone interact. energy: 0.337 local terms energy: -89.213900 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -542.195692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.195692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.195692 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -157.532 Base-Backbone interact. energy: -2.035 local terms energy: -170.618032 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -47.476 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -528.641926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.641926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.641926 (E_RNA) where: Base-Base interactions energy: -358.030 where: short stacking energy: -153.269 Base-Backbone interact. energy: 0.212 local terms energy: -170.823645 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -487.411910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.411910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.411910 (E_RNA) where: Base-Base interactions energy: -312.524 where: short stacking energy: -139.281 Base-Backbone interact. energy: 0.510 local terms energy: -175.397642 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -425.706487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.706487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.706487 (E_RNA) where: Base-Base interactions energy: -282.233 where: short stacking energy: -120.657 Base-Backbone interact. energy: -0.120 local terms energy: -143.353445 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -30.000 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: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -437.679998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.679998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.679998 (E_RNA) where: Base-Base interactions energy: -290.234 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.774 local terms energy: -146.672632 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -388.085438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.085438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.085438 (E_RNA) where: Base-Base interactions energy: -253.268 where: short stacking energy: -106.429 Base-Backbone interact. energy: 0.334 local terms energy: -135.151426 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -23.422 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: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -394.625222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.625222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.625222 (E_RNA) where: Base-Base interactions energy: -260.591 where: short stacking energy: -118.716 Base-Backbone interact. energy: -0.211 local terms energy: -133.823799 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -336.932482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.932482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.932482 (E_RNA) where: Base-Base interactions energy: -207.791 where: short stacking energy: -92.336 Base-Backbone interact. energy: -1.137 local terms energy: -128.004857 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -278.639189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.639189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.639189 (E_RNA) where: Base-Base interactions energy: -167.818 where: short stacking energy: -78.860 Base-Backbone interact. energy: 0.064 local terms energy: -110.884763 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -150.383522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.383522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.383522 (E_RNA) where: Base-Base interactions energy: -49.656 where: short stacking energy: -35.474 Base-Backbone interact. energy: -0.404 local terms energy: -100.323429 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: 5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -537.387051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.387051 (E_RNA) where: Base-Base interactions energy: -369.912 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.734 local terms energy: -166.741611 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -514.355812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.355812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.355812 (E_RNA) where: Base-Base interactions energy: -338.470 where: short stacking energy: -154.300 Base-Backbone interact. energy: -1.008 local terms energy: -174.877367 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.197 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: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -499.207458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.207458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.207458 (E_RNA) where: Base-Base interactions energy: -316.378 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.067 local terms energy: -182.763040 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -426.029958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.029958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.029958 (E_RNA) where: Base-Base interactions energy: -274.790 where: short stacking energy: -118.561 Base-Backbone interact. energy: -2.182 local terms energy: -149.058286 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -29.681 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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -426.173002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.173002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.173002 (E_RNA) where: Base-Base interactions energy: -275.503 where: short stacking energy: -137.835 Base-Backbone interact. energy: -1.827 local terms energy: -148.843163 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -30.312 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: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -390.308995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.308995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.308995 (E_RNA) where: Base-Base interactions energy: -247.349 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.934 local terms energy: -142.026220 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -23.813 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: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -368.951361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.951361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.951361 (E_RNA) where: Base-Base interactions energy: -223.840 where: short stacking energy: -104.756 Base-Backbone interact. energy: -0.893 local terms energy: -144.218454 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -362.754763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.754763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.754763 (E_RNA) where: Base-Base interactions energy: -240.799 where: short stacking energy: -107.308 Base-Backbone interact. energy: -1.073 local terms energy: -120.882263 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -290.526529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.526529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.526529 (E_RNA) where: Base-Base interactions energy: -172.996 where: short stacking energy: -89.230 Base-Backbone interact. energy: 0.450 local terms energy: -117.980517 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -150.421487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.421487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.421487 (E_RNA) where: Base-Base interactions energy: -55.271 where: short stacking energy: -55.060 Base-Backbone interact. energy: 1.510 local terms energy: -96.660690 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -5.124 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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -541.742894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.742894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.742894 (E_RNA) where: Base-Base interactions energy: -363.522 where: short stacking energy: -158.060 Base-Backbone interact. energy: 1.527 local terms energy: -179.747358 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -46.887 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -497.937796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.937796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.937796 (E_RNA) where: Base-Base interactions energy: -329.548 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.773 local terms energy: -167.617492 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -516.286651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.286651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.286651 (E_RNA) where: Base-Base interactions energy: -342.333 where: short stacking energy: -157.195 Base-Backbone interact. energy: 2.617 local terms energy: -176.571307 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -429.302106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.302106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.302106 (E_RNA) where: Base-Base interactions energy: -279.362 where: short stacking energy: -134.418 Base-Backbone interact. energy: -0.945 local terms energy: -148.994736 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -425.047098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.047098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.047098 (E_RNA) where: Base-Base interactions energy: -292.687 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.702 local terms energy: -131.657452 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -404.968673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.968673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.968673 (E_RNA) where: Base-Base interactions energy: -259.893 where: short stacking energy: -113.434 Base-Backbone interact. energy: 0.414 local terms energy: -145.489828 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -349.873885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.873885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.873885 (E_RNA) where: Base-Base interactions energy: -207.599 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.069 local terms energy: -142.205889 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -17.947 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: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -318.575102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.575102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.575102 (E_RNA) where: Base-Base interactions energy: -193.454 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.411 local terms energy: -124.709781 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -319.146947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.146947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.146947 (E_RNA) where: Base-Base interactions energy: -187.406 where: short stacking energy: -87.303 Base-Backbone interact. energy: -0.511 local terms energy: -131.230393 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -20.532 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: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -145.794901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.794901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.794901 (E_RNA) where: Base-Base interactions energy: -52.440 where: short stacking energy: -45.915 Base-Backbone interact. energy: -0.250 local terms energy: -93.105323 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -17.643 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: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -528.888680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.888680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.888680 (E_RNA) where: Base-Base interactions energy: -359.879 where: short stacking energy: -156.838 Base-Backbone interact. energy: 0.257 local terms energy: -169.266787 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -495.036200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.036200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.036200 (E_RNA) where: Base-Base interactions energy: -332.541 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.464 local terms energy: -162.031417 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -45.263 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -525.272747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.272747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272747 (E_RNA) where: Base-Base interactions energy: -344.961 where: short stacking energy: -154.990 Base-Backbone interact. energy: -1.207 local terms energy: -179.105012 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.309 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: 488 Temperature: 1.050000 Total energy: -453.747204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.747204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.747204 (E_RNA) where: Base-Base interactions energy: -289.281 where: short stacking energy: -133.872 Base-Backbone interact. energy: -0.171 local terms energy: -164.294878 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -421.814933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.814933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.814933 (E_RNA) where: Base-Base interactions energy: -277.088 where: short stacking energy: -126.376 Base-Backbone interact. energy: 1.037 local terms energy: -145.763466 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -432.108889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.108889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.108889 (E_RNA) where: Base-Base interactions energy: -269.484 where: short stacking energy: -123.914 Base-Backbone interact. energy: -0.729 local terms energy: -161.896565 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -39.264 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: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -352.500538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.500538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.500538 (E_RNA) where: Base-Base interactions energy: -232.756 where: short stacking energy: -114.993 Base-Backbone interact. energy: 1.288 local terms energy: -121.032708 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -22.482 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: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -315.380148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.380148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.380148 (E_RNA) where: Base-Base interactions energy: -197.568 where: short stacking energy: -85.794 Base-Backbone interact. energy: -0.513 local terms energy: -117.299280 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -308.714028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.714028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.714028 (E_RNA) where: Base-Base interactions energy: -187.339 where: short stacking energy: -84.328 Base-Backbone interact. energy: 2.278 local terms energy: -123.652853 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -19.137 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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -153.118246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.118246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.118246 (E_RNA) where: Base-Base interactions energy: -47.285 where: short stacking energy: -39.289 Base-Backbone interact. energy: 1.592 local terms energy: -107.424951 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: 1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -518.932356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.932356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.932356 (E_RNA) where: Base-Base interactions energy: -343.089 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.001 local terms energy: -175.842556 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -41.204 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -508.762587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.762587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.762587 (E_RNA) where: Base-Base interactions energy: -351.336 where: short stacking energy: -146.116 Base-Backbone interact. energy: -1.023 local terms energy: -156.403518 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -490.169372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.169372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.169372 (E_RNA) where: Base-Base interactions energy: -315.712 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.315 local terms energy: -174.141946 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -438.924476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.924476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.924476 (E_RNA) where: Base-Base interactions energy: -287.646 where: short stacking energy: -134.225 Base-Backbone interact. energy: 0.653 local terms energy: -151.931901 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -32.355 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: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -415.712686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.712686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.712686 (E_RNA) where: Base-Base interactions energy: -272.571 where: short stacking energy: -125.801 Base-Backbone interact. energy: -0.970 local terms energy: -142.171469 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -430.668112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.668112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.668112 (E_RNA) where: Base-Base interactions energy: -271.164 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.906 local terms energy: -158.598861 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -343.776102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.776102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.776102 (E_RNA) where: Base-Base interactions energy: -221.416 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.595 local terms energy: -121.765617 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -14.947 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -334.403206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.403206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.403206 (E_RNA) where: Base-Base interactions energy: -215.432 where: short stacking energy: -96.093 Base-Backbone interact. energy: 0.716 local terms energy: -119.686777 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -309.006806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.006806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.006806 (E_RNA) where: Base-Base interactions energy: -201.150 where: short stacking energy: -99.768 Base-Backbone interact. energy: -1.905 local terms energy: -105.951759 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -24.150 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: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -162.978938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.978938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.978938 (E_RNA) where: Base-Base interactions energy: -63.542 where: short stacking energy: -49.401 Base-Backbone interact. energy: -0.039 local terms energy: -99.397669 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -23.380 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -535.869403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.869403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.869403 (E_RNA) where: Base-Base interactions energy: -356.367 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.555 local terms energy: -178.947517 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -45.614 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -526.900488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.900488 (E_RNA) where: Base-Base interactions energy: -351.172 where: short stacking energy: -153.379 Base-Backbone interact. energy: 0.119 local terms energy: -175.847711 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -492.826462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.826462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.826462 (E_RNA) where: Base-Base interactions energy: -322.562 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.566 local terms energy: -169.697958 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -425.557853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.557853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.557853 (E_RNA) where: Base-Base interactions energy: -277.452 where: short stacking energy: -132.156 Base-Backbone interact. energy: 0.426 local terms energy: -148.532729 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -31.093 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -444.242190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.242190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.242190 (E_RNA) where: Base-Base interactions energy: -299.414 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.396 local terms energy: -144.432769 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -396.414336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.414336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.414336 (E_RNA) where: Base-Base interactions energy: -255.353 where: short stacking energy: -115.405 Base-Backbone interact. energy: 1.327 local terms energy: -142.388517 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -26.465 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: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -348.300932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.300932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.300932 (E_RNA) where: Base-Base interactions energy: -220.701 where: short stacking energy: -102.784 Base-Backbone interact. energy: -0.279 local terms energy: -127.320944 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -307.096704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.096704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.096704 (E_RNA) where: Base-Base interactions energy: -180.401 where: short stacking energy: -82.377 Base-Backbone interact. energy: 0.130 local terms energy: -126.825926 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -302.078058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.078058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.078058 (E_RNA) where: Base-Base interactions energy: -196.321 where: short stacking energy: -74.809 Base-Backbone interact. energy: -0.619 local terms energy: -105.137984 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -158.730916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.730916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.730916 (E_RNA) where: Base-Base interactions energy: -73.320 where: short stacking energy: -34.211 Base-Backbone interact. energy: 2.576 local terms energy: -87.986279 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -524.804058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.804058 (E_RNA) where: Base-Base interactions energy: -346.296 where: short stacking energy: -153.369 Base-Backbone interact. energy: -1.097 local terms energy: -177.411339 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -504.563878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.563878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.563878 (E_RNA) where: Base-Base interactions energy: -334.915 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.792 local terms energy: -168.856728 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -495.393300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.393300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.393300 (E_RNA) where: Base-Base interactions energy: -323.504 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.306 local terms energy: -171.583375 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -433.890192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.890192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.890192 (E_RNA) where: Base-Base interactions energy: -272.524 where: short stacking energy: -128.064 Base-Backbone interact. energy: 0.298 local terms energy: -161.663324 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -415.838154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.838154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.838154 (E_RNA) where: Base-Base interactions energy: -264.990 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.713 local terms energy: -150.134982 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -385.756202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.756202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.756202 (E_RNA) where: Base-Base interactions energy: -256.656 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.541 local terms energy: -128.559112 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -375.322980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.322980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.322980 (E_RNA) where: Base-Base interactions energy: -258.295 where: short stacking energy: -121.429 Base-Backbone interact. energy: 6.789 local terms energy: -123.816916 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -304.649647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.649647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.649647 (E_RNA) where: Base-Base interactions energy: -176.056 where: short stacking energy: -77.491 Base-Backbone interact. energy: -1.206 local terms energy: -127.388091 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -291.938247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.938247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.938247 (E_RNA) where: Base-Base interactions energy: -175.672 where: short stacking energy: -75.915 Base-Backbone interact. energy: -0.609 local terms energy: -115.657353 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -239.752229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.752229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.752229 (E_RNA) where: Base-Base interactions energy: -135.865 where: short stacking energy: -61.187 Base-Backbone interact. energy: -0.529 local terms energy: -103.358581 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -535.119660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.119660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.119660 (E_RNA) where: Base-Base interactions energy: -375.179 where: short stacking energy: -150.509 Base-Backbone interact. energy: 1.519 local terms energy: -161.459143 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -531.359716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.359716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359716 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -158.217 Base-Backbone interact. energy: -1.150 local terms energy: -160.994197 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -45.226 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: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -452.903429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.903429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.903429 (E_RNA) where: Base-Base interactions energy: -292.875 where: short stacking energy: -128.009 Base-Backbone interact. energy: 0.148 local terms energy: -160.176993 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -32.668 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: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -459.392621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.392621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.392621 (E_RNA) where: Base-Base interactions energy: -309.651 where: short stacking energy: -119.017 Base-Backbone interact. energy: 0.168 local terms energy: -149.909409 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -419.452254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.452254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.452254 (E_RNA) where: Base-Base interactions energy: -280.084 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.677 local terms energy: -138.691722 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -406.541818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.541818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.541818 (E_RNA) where: Base-Base interactions energy: -263.330 where: short stacking energy: -117.180 Base-Backbone interact. energy: 0.055 local terms energy: -143.266920 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -31.647 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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -367.717513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.717513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.717513 (E_RNA) where: Base-Base interactions energy: -232.498 where: short stacking energy: -107.999 Base-Backbone interact. energy: -0.366 local terms energy: -134.853521 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -18.049 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: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -329.792595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.792595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.792595 (E_RNA) where: Base-Base interactions energy: -215.394 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.674 local terms energy: -113.724512 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -227.970295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.970295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.970295 (E_RNA) where: Base-Base interactions energy: -114.419 where: short stacking energy: -58.338 Base-Backbone interact. energy: -2.304 local terms energy: -111.247130 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -250.777244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.777244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.777244 (E_RNA) where: Base-Base interactions energy: -145.161 where: short stacking energy: -70.702 Base-Backbone interact. energy: 0.193 local terms energy: -105.808661 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -530.281796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.281796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.281796 (E_RNA) where: Base-Base interactions energy: -354.296 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.153 local terms energy: -175.832007 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -45.530 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: 493 Temperature: 0.950000 Total energy: -517.674548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.674548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.674548 (E_RNA) where: Base-Base interactions energy: -344.679 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.854 local terms energy: -172.141878 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -448.675172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.675172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.675172 (E_RNA) where: Base-Base interactions energy: -297.461 where: short stacking energy: -131.843 Base-Backbone interact. energy: -1.207 local terms energy: -150.006649 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -31.023 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: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -444.321825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.321825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.321825 (E_RNA) where: Base-Base interactions energy: -287.399 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.302 local terms energy: -156.620651 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -475.060590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.060590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.060590 (E_RNA) where: Base-Base interactions energy: -311.589 where: short stacking energy: -145.883 Base-Backbone interact. energy: 2.961 local terms energy: -166.432850 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -43.448 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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -402.019903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.019903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.019903 (E_RNA) where: Base-Base interactions energy: -264.191 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.797 local terms energy: -137.031665 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -30.569 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: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -383.469189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.469189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.469189 (E_RNA) where: Base-Base interactions energy: -246.829 where: short stacking energy: -107.292 Base-Backbone interact. energy: 2.466 local terms energy: -139.106994 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -25.434 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -348.760182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.760182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.760182 (E_RNA) where: Base-Base interactions energy: -225.653 where: short stacking energy: -93.791 Base-Backbone interact. energy: 0.970 local terms energy: -124.076547 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -22.731 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: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -273.613775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.613775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.613775 (E_RNA) where: Base-Base interactions energy: -159.050 where: short stacking energy: -73.744 Base-Backbone interact. energy: -1.974 local terms energy: -112.590094 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -284.199241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.199241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.199241 (E_RNA) where: Base-Base interactions energy: -188.637 where: short stacking energy: -84.994 Base-Backbone interact. energy: 3.460 local terms energy: -99.022802 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -541.823943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.823943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823943 (E_RNA) where: Base-Base interactions energy: -363.385 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.503 local terms energy: -177.935959 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -41.885 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: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -515.884355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.884355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884355 (E_RNA) where: Base-Base interactions energy: -354.631 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.370 local terms energy: -160.883778 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -478.073409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.073409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.073409 (E_RNA) where: Base-Base interactions energy: -308.438 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.101 local terms energy: -169.534492 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -46.294 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: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -442.918616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.918616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.918616 (E_RNA) where: Base-Base interactions energy: -290.700 where: short stacking energy: -126.936 Base-Backbone interact. energy: -1.538 local terms energy: -150.680518 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -30.701 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -452.279773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.279773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.279773 (E_RNA) where: Base-Base interactions energy: -294.597 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.204 local terms energy: -157.478295 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -37.622 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: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -410.783141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.783141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.783141 (E_RNA) where: Base-Base interactions energy: -262.155 where: short stacking energy: -120.612 Base-Backbone interact. energy: 1.678 local terms energy: -150.306457 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -343.504106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.504106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.504106 (E_RNA) where: Base-Base interactions energy: -203.394 where: short stacking energy: -107.955 Base-Backbone interact. energy: -1.036 local terms energy: -139.074470 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -380.803803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.803803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.803803 (E_RNA) where: Base-Base interactions energy: -239.029 where: short stacking energy: -115.787 Base-Backbone interact. energy: -0.541 local terms energy: -141.233643 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -292.826406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.826406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.826406 (E_RNA) where: Base-Base interactions energy: -185.082 where: short stacking energy: -89.085 Base-Backbone interact. energy: -0.322 local terms energy: -107.421902 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -247.434937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.434937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.434937 (E_RNA) where: Base-Base interactions energy: -135.379 where: short stacking energy: -67.863 Base-Backbone interact. energy: 0.233 local terms energy: -112.289571 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -13.538 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: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -537.728217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.728217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.728217 (E_RNA) where: Base-Base interactions energy: -354.043 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.419 local terms energy: -183.266198 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.181 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: 495 Temperature: 0.950000 Total energy: -521.411629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.411629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.411629 (E_RNA) where: Base-Base interactions energy: -347.192 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.575 local terms energy: -173.645055 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -47.270 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: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -465.973258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.973258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.973258 (E_RNA) where: Base-Base interactions energy: -300.577 where: short stacking energy: -136.261 Base-Backbone interact. energy: -1.785 local terms energy: -163.611191 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -39.255 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: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -450.779677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.779677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.779677 (E_RNA) where: Base-Base interactions energy: -291.181 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.393 local terms energy: -159.206095 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -416.685551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.685551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.685551 (E_RNA) where: Base-Base interactions energy: -274.361 where: short stacking energy: -124.528 Base-Backbone interact. energy: 0.898 local terms energy: -143.222427 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -391.881711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.881711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.881711 (E_RNA) where: Base-Base interactions energy: -249.139 where: short stacking energy: -111.033 Base-Backbone interact. energy: 0.424 local terms energy: -143.166483 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -356.723615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.723615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.723615 (E_RNA) where: Base-Base interactions energy: -220.457 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.271 local terms energy: -135.995811 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -368.306044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.306044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.306044 (E_RNA) where: Base-Base interactions energy: -243.755 where: short stacking energy: -105.430 Base-Backbone interact. energy: 0.330 local terms energy: -124.881049 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -275.692720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.692720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.692720 (E_RNA) where: Base-Base interactions energy: -168.028 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.131 local terms energy: -107.533670 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -274.728788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.728788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.728788 (E_RNA) where: Base-Base interactions energy: -156.882 where: short stacking energy: -81.438 Base-Backbone interact. energy: -1.277 local terms energy: -116.570710 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -20.193 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: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -541.282357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282357 (E_RNA) where: Base-Base interactions energy: -367.764 where: short stacking energy: -156.402 Base-Backbone interact. energy: -1.469 local terms energy: -172.049843 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -515.947627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.947627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.947627 (E_RNA) where: Base-Base interactions energy: -350.869 where: short stacking energy: -150.527 Base-Backbone interact. energy: -1.019 local terms energy: -164.059458 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -474.599211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.599211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.599211 (E_RNA) where: Base-Base interactions energy: -324.089 where: short stacking energy: -147.629 Base-Backbone interact. energy: 0.908 local terms energy: -151.417675 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -492.486628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.486628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.486628 (E_RNA) where: Base-Base interactions energy: -320.831 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.417 local terms energy: -171.239316 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -40.005 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: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -418.198057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.198057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.198057 (E_RNA) where: Base-Base interactions energy: -260.792 where: short stacking energy: -112.268 Base-Backbone interact. energy: -1.681 local terms energy: -155.725328 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -26.039 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: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -407.020880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.020880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.020880 (E_RNA) where: Base-Base interactions energy: -255.460 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.160 local terms energy: -151.401181 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -388.117070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.117070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.117070 (E_RNA) where: Base-Base interactions energy: -266.651 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.850 local terms energy: -120.615872 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -20.414 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: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -320.686593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.686593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.686593 (E_RNA) where: Base-Base interactions energy: -195.080 where: short stacking energy: -96.566 Base-Backbone interact. energy: -0.914 local terms energy: -124.692094 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -18.131 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: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -315.175117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.175117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.175117 (E_RNA) where: Base-Base interactions energy: -191.837 where: short stacking energy: -101.218 Base-Backbone interact. energy: 0.517 local terms energy: -123.854943 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -271.411530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.411530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.411530 (E_RNA) where: Base-Base interactions energy: -149.333 where: short stacking energy: -71.437 Base-Backbone interact. energy: -1.360 local terms energy: -120.718507 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -520.287271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.287271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.287271 (E_RNA) where: Base-Base interactions energy: -346.095 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.296 local terms energy: -173.895754 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -522.268758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.268758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.268758 (E_RNA) where: Base-Base interactions energy: -341.723 where: short stacking energy: -160.505 Base-Backbone interact. energy: 0.506 local terms energy: -181.052564 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -480.015330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.015330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.015330 (E_RNA) where: Base-Base interactions energy: -313.059 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.621 local terms energy: -166.335474 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -473.402014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.402014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.402014 (E_RNA) where: Base-Base interactions energy: -321.992 where: short stacking energy: -126.966 Base-Backbone interact. energy: -0.159 local terms energy: -151.250701 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -411.304318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.304318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.304318 (E_RNA) where: Base-Base interactions energy: -270.417 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.947 local terms energy: -139.941027 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -27.285 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: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -405.265642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.265642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.265642 (E_RNA) where: Base-Base interactions energy: -276.990 where: short stacking energy: -119.387 Base-Backbone interact. energy: 0.285 local terms energy: -128.560623 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -392.620915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.620915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.620915 (E_RNA) where: Base-Base interactions energy: -250.580 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.134 local terms energy: -141.906390 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -24.172 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: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -336.987682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.987682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987682 (E_RNA) where: Base-Base interactions energy: -217.235 where: short stacking energy: -98.671 Base-Backbone interact. energy: -1.689 local terms energy: -118.063835 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -21.502 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: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -297.038127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.038127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.038127 (E_RNA) where: Base-Base interactions energy: -166.774 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.579 local terms energy: -129.684540 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -256.014883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.014883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.014883 (E_RNA) where: Base-Base interactions energy: -142.381 where: short stacking energy: -55.981 Base-Backbone interact. energy: -0.436 local terms energy: -113.197541 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -21.475 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: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -534.789464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.789464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.789464 (E_RNA) where: Base-Base interactions energy: -352.521 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.043 local terms energy: -182.224636 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -521.936794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.936794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.936794 (E_RNA) where: Base-Base interactions energy: -338.681 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.839 local terms energy: -182.417187 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.436 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: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -474.349549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.349549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.349549 (E_RNA) where: Base-Base interactions energy: -318.288 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.553 local terms energy: -155.508412 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -39.319 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: 498 Temperature: 1.050000 Total energy: -466.652165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.652165 (E_RNA) where: Base-Base interactions energy: -307.879 where: short stacking energy: -133.017 Base-Backbone interact. energy: -1.160 local terms energy: -157.613101 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -425.651225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.651225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.651225 (E_RNA) where: Base-Base interactions energy: -277.252 where: short stacking energy: -121.153 Base-Backbone interact. energy: -1.317 local terms energy: -147.082182 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -419.539567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.539567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.539567 (E_RNA) where: Base-Base interactions energy: -264.091 where: short stacking energy: -124.198 Base-Backbone interact. energy: -1.237 local terms energy: -154.211197 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -338.035994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.035994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.035994 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -89.922 Base-Backbone interact. energy: -0.056 local terms energy: -118.813321 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -17.090 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: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -370.816734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.816734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.816734 (E_RNA) where: Base-Base interactions energy: -234.632 where: short stacking energy: -105.425 Base-Backbone interact. energy: -0.485 local terms energy: -135.700614 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -282.714058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.714058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.714058 (E_RNA) where: Base-Base interactions energy: -176.569 where: short stacking energy: -85.042 Base-Backbone interact. energy: -0.412 local terms energy: -105.733230 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -8.789 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: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -260.201547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.201547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.201547 (E_RNA) where: Base-Base interactions energy: -157.012 where: short stacking energy: -68.008 Base-Backbone interact. energy: 0.324 local terms energy: -103.513408 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -10.137 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: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -526.559426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.559426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.559426 (E_RNA) where: Base-Base interactions energy: -343.848 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.916 local terms energy: -181.795249 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -518.677600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.677600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.677600 (E_RNA) where: Base-Base interactions energy: -337.346 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.273 local terms energy: -181.058290 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -496.002297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.002297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.002297 (E_RNA) where: Base-Base interactions energy: -335.335 where: short stacking energy: -146.986 Base-Backbone interact. energy: -0.497 local terms energy: -160.170540 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -438.485241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.485241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.485241 (E_RNA) where: Base-Base interactions energy: -281.623 where: short stacking energy: -127.549 Base-Backbone interact. energy: 0.256 local terms energy: -157.118498 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -31.674 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: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -427.759640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.759640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.759640 (E_RNA) where: Base-Base interactions energy: -277.690 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.129 local terms energy: -149.941306 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -23.664 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: 499 Temperature: 1.150000 Total energy: -411.409421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.409421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.409421 (E_RNA) where: Base-Base interactions energy: -266.205 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.470 local terms energy: -144.734391 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -361.410327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.410327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.410327 (E_RNA) where: Base-Base interactions energy: -237.506 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.137 local terms energy: -123.766565 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -382.026957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.026957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.026957 (E_RNA) where: Base-Base interactions energy: -233.393 where: short stacking energy: -102.109 Base-Backbone interact. energy: -0.300 local terms energy: -148.333344 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.074 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: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -300.234322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.234322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.234322 (E_RNA) where: Base-Base interactions energy: -169.504 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.034 local terms energy: -130.696174 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -17.285 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: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -271.727973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.727973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.727973 (E_RNA) where: Base-Base interactions energy: -165.388 where: short stacking energy: -85.252 Base-Backbone interact. energy: 0.209 local terms energy: -106.548413 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -529.512922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.512922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.512922 (E_RNA) where: Base-Base interactions energy: -347.708 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.423 local terms energy: -181.381727 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -547.692832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.692832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.692832 (E_RNA) where: Base-Base interactions energy: -373.321 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.130 local terms energy: -174.241796 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -492.034904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.034904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034904 (E_RNA) where: Base-Base interactions energy: -327.344 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.718 local terms energy: -163.972310 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -440.793599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.793599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.793599 (E_RNA) where: Base-Base interactions energy: -285.406 where: short stacking energy: -134.634 Base-Backbone interact. energy: -0.105 local terms energy: -155.282686 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -37.223 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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -427.606382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.606382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.606382 (E_RNA) where: Base-Base interactions energy: -274.411 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.171 local terms energy: -153.023605 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -34.363 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: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -447.995378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.995378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.995378 (E_RNA) where: Base-Base interactions energy: -293.174 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.865 local terms energy: -153.956301 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -33.547 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: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -394.748856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.748856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.748856 (E_RNA) where: Base-Base interactions energy: -261.226 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.166 local terms energy: -133.357074 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -352.797085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.797085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.797085 (E_RNA) where: Base-Base interactions energy: -223.947 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.436 local terms energy: -128.413778 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -26.062 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: 500 Temperature: 1.300000 Total energy: -287.101507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.101507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.101507 (E_RNA) where: Base-Base interactions energy: -170.891 where: short stacking energy: -85.134 Base-Backbone interact. energy: 0.242 local terms energy: -116.452750 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -17.014 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: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -247.721654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.721654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.721654 (E_RNA) where: Base-Base interactions energy: -145.963 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.483 local terms energy: -101.276066 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -523.322487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.322487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322487 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.527 local terms energy: -171.331501 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -542.947964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.947964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.947964 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -157.597 Base-Backbone interact. energy: -1.258 local terms energy: -176.025819 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.081 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: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -497.591606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.591606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.591606 (E_RNA) where: Base-Base interactions energy: -335.184 where: short stacking energy: -148.178 Base-Backbone interact. energy: 0.295 local terms energy: -162.703116 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -438.131618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.131618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.131618 (E_RNA) where: Base-Base interactions energy: -291.252 where: short stacking energy: -135.705 Base-Backbone interact. energy: 1.312 local terms energy: -148.192129 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -434.001253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.001253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.001253 (E_RNA) where: Base-Base interactions energy: -274.861 where: short stacking energy: -128.594 Base-Backbone interact. energy: -0.185 local terms energy: -158.955593 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -35.072 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: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -418.407758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.407758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.407758 (E_RNA) where: Base-Base interactions energy: -274.181 where: short stacking energy: -114.821 Base-Backbone interact. energy: -1.377 local terms energy: -142.850464 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -28.708 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: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -391.000391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.000391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.000391 (E_RNA) where: Base-Base interactions energy: -255.840 where: short stacking energy: -112.525 Base-Backbone interact. energy: -0.439 local terms energy: -134.721762 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -345.350902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.350902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.350902 (E_RNA) where: Base-Base interactions energy: -224.616 where: short stacking energy: -107.611 Base-Backbone interact. energy: -0.664 local terms energy: -120.071205 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -272.284861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.284861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.284861 (E_RNA) where: Base-Base interactions energy: -159.091 where: short stacking energy: -76.839 Base-Backbone interact. energy: -0.200 local terms energy: -112.994120 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -12.227 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: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -149.223297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.223297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.223297 (E_RNA) where: Base-Base interactions energy: -56.838 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.285 local terms energy: -92.099768 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -4.148 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 43604283 moves confirmed later: 52361327 all moves confirmed: 95965610 percent of confirmed moves: 11.995701 current total energy: -512.594020 recalc. total energy: -512.594020 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 42070074 moves confirmed later: 50405501 all moves confirmed: 92475575 percent of confirmed moves: 11.559447 current total energy: -474.924407 recalc. total energy: -474.924407 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 28218725 moves confirmed later: 31891588 all moves confirmed: 60110313 percent of confirmed moves: 7.513789 current total energy: -420.872698 recalc. total energy: -420.872698 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 41181520 moves confirmed later: 49383774 all moves confirmed: 90565294 percent of confirmed moves: 11.320662 current total energy: -373.843078 recalc. total energy: -373.843078 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 48633063 moves confirmed later: 58934987 all moves confirmed: 107568050 percent of confirmed moves: 13.446006 current total energy: -359.430411 recalc. total energy: -359.430411 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 46196257 moves confirmed later: 55968049 all moves confirmed: 102164306 percent of confirmed moves: 12.770538 current total energy: -345.862019 recalc. total energy: -345.862019 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 41281428 moves confirmed later: 49405360 all moves confirmed: 90686788 percent of confirmed moves: 11.335849 current total energy: -332.727632 recalc. total energy: -332.727632 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 36979075 moves confirmed later: 43515966 all moves confirmed: 80495041 percent of confirmed moves: 10.061880 current total energy: -277.930597 recalc. total energy: -277.930597 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 39715092 moves confirmed later: 47310575 all moves confirmed: 87025667 percent of confirmed moves: 10.878208 current total energy: -202.747774 recalc. total energy: -202.747774 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 33400880 moves confirmed later: 37885815 all moves confirmed: 71286695 percent of confirmed moves: 8.910837 current total energy: -107.899686 recalc. total energy: -107.899686 out arg RESULTS//1/NEW-1e682582_01 Time of doing 8000000 iterations: 5967.758 seconds