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/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa: 1 curr_seq: _CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa: 1 curr_seq: _CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa: 1 curr_seq: _CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa: 1 curr_seq: _CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa: 1 curr_seq: _CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa: 1 curr_seq: _CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa: 1 curr_seq: _CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa: 1 curr_seq: _CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa: 1 curr_seq: _CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS2_HuR-a1d3392d/inputs/seq.fa: 1 curr_seq: _CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUCUCUUGAAACUUCCAAGGUAGUUGUUGUAGUAUUUUAUUUUCCUUUCAUAAGAAAUGCUUUCUGAAAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -278.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.154771 (E_RNA) where: Base-Base interactions energy: -5.409 where: short stacking energy: -5.409 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -278.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.154771 (E_RNA) where: Base-Base interactions energy: -5.409 where: short stacking energy: -5.409 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -278.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.154771 (E_RNA) where: Base-Base interactions energy: -5.409 where: short stacking energy: -5.409 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -278.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.154771 (E_RNA) where: Base-Base interactions energy: -5.409 where: short stacking energy: -5.409 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -278.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.154771 (E_RNA) where: Base-Base interactions energy: -5.409 where: short stacking energy: -5.409 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -278.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.154771 (E_RNA) where: Base-Base interactions energy: -5.409 where: short stacking energy: -5.409 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -278.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.154771 (E_RNA) where: Base-Base interactions energy: -5.409 where: short stacking energy: -5.409 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -278.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.154771 (E_RNA) where: Base-Base interactions energy: -5.409 where: short stacking energy: -5.409 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -278.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.154771 (E_RNA) where: Base-Base interactions energy: -5.409 where: short stacking energy: -5.409 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -278.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.154771 (E_RNA) where: Base-Base interactions energy: -5.409 where: short stacking energy: -5.409 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -396.257977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.257977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.257977 (E_RNA) where: Base-Base interactions energy: -173.365 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.381 local terms energy: -222.512270 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -42.555 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -333.154659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.154659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.154659 (E_RNA) where: Base-Base interactions energy: -141.076 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.420 local terms energy: -191.659307 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -25.219 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -303.690965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.690965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.690965 (E_RNA) where: Base-Base interactions energy: -117.677 where: short stacking energy: -95.154 Base-Backbone interact. energy: 0.775 local terms energy: -186.789630 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -302.328551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.328551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.328551 (E_RNA) where: Base-Base interactions energy: -123.902 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.101 local terms energy: -178.325923 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -299.841289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.841289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.841289 (E_RNA) where: Base-Base interactions energy: -139.944 where: short stacking energy: -81.739 Base-Backbone interact. energy: 3.615 local terms energy: -163.512767 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.137 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -284.543062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.543062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.543062 (E_RNA) where: Base-Base interactions energy: -138.494 where: short stacking energy: -86.838 Base-Backbone interact. energy: 0.731 local terms energy: -146.779893 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -282.613732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.613732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.613732 (E_RNA) where: Base-Base interactions energy: -14.059 where: short stacking energy: -14.059 Base-Backbone interact. energy: -0.000 local terms energy: -268.554335 where: bonds (distance) C4'-P energy: -65.171 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -58.224 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -284.209362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.209362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.209362 (E_RNA) where: Base-Base interactions energy: -17.454 where: short stacking energy: -17.454 Base-Backbone interact. energy: -0.000 local terms energy: -266.755526 where: bonds (distance) C4'-P energy: -65.437 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -30.762 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -285.218835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.218835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.218835 (E_RNA) where: Base-Base interactions energy: -23.357 where: short stacking energy: -23.357 Base-Backbone interact. energy: -0.000 local terms energy: -261.861804 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -57.228 tors. eta vs tors. theta energy: -30.660 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -280.265663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.265663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.265663 (E_RNA) where: Base-Base interactions energy: -19.339 where: short stacking energy: -19.339 Base-Backbone interact. energy: -0.000 local terms energy: -260.926538 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -56.523 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -410.551370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.551370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.551370 (E_RNA) where: Base-Base interactions energy: -199.671 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.924 local terms energy: -209.956728 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -338.245251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.245251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.245251 (E_RNA) where: Base-Base interactions energy: -144.558 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.419 local terms energy: -193.267880 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -369.187683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.187683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.187683 (E_RNA) where: Base-Base interactions energy: -197.015 where: short stacking energy: -125.532 Base-Backbone interact. energy: -1.896 local terms energy: -170.276059 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -327.841413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.841413 (E_RNA) where: Base-Base interactions energy: -163.734 where: short stacking energy: -104.424 Base-Backbone interact. energy: 1.252 local terms energy: -165.359643 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -293.959521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.959521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.959521 (E_RNA) where: Base-Base interactions energy: -118.045 where: short stacking energy: -104.278 Base-Backbone interact. energy: -1.227 local terms energy: -174.687731 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -300.368194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.368194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.368194 (E_RNA) where: Base-Base interactions energy: -130.820 where: short stacking energy: -64.763 Base-Backbone interact. energy: -0.887 local terms energy: -168.661702 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -237.710264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.710264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.710264 (E_RNA) where: Base-Base interactions energy: -100.066 where: short stacking energy: -73.798 Base-Backbone interact. energy: 0.635 local terms energy: -138.280159 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -12.620 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -237.518775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.518775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.518775 (E_RNA) where: Base-Base interactions energy: -101.061 where: short stacking energy: -58.431 Base-Backbone interact. energy: -2.145 local terms energy: -134.312187 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -0.251 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -188.337540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.337540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.337540 (E_RNA) where: Base-Base interactions energy: -60.594 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.163 local terms energy: -127.580996 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: 8.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -183.428705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.428705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.428705 (E_RNA) where: Base-Base interactions energy: -57.623 where: short stacking energy: -41.757 Base-Backbone interact. energy: -0.380 local terms energy: -125.426225 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -445.382349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.382349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.382349 (E_RNA) where: Base-Base interactions energy: -236.132 where: short stacking energy: -149.625 Base-Backbone interact. energy: -0.286 local terms energy: -208.964548 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -368.138583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.138583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.138583 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -111.636 Base-Backbone interact. energy: -1.215 local terms energy: -190.092380 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -22.692 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -368.209249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.209249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.209249 (E_RNA) where: Base-Base interactions energy: -174.120 where: short stacking energy: -95.809 Base-Backbone interact. energy: -0.783 local terms energy: -193.306835 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -367.127803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.127803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.127803 (E_RNA) where: Base-Base interactions energy: -199.500 where: short stacking energy: -115.002 Base-Backbone interact. energy: -1.615 local terms energy: -166.013235 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -361.334437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.334437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.334437 (E_RNA) where: Base-Base interactions energy: -172.918 where: short stacking energy: -102.634 Base-Backbone interact. energy: -1.085 local terms energy: -187.331669 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -27.845 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -284.712264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.712264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.712264 (E_RNA) where: Base-Base interactions energy: -146.888 where: short stacking energy: -78.854 Base-Backbone interact. energy: 1.814 local terms energy: -139.638096 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -276.110257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.110257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.110257 (E_RNA) where: Base-Base interactions energy: -146.591 where: short stacking energy: -65.523 Base-Backbone interact. energy: -1.395 local terms energy: -128.124191 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -277.137808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.137808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.137808 (E_RNA) where: Base-Base interactions energy: -124.705 where: short stacking energy: -91.965 Base-Backbone interact. energy: -1.006 local terms energy: -151.426838 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -16.231 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -200.535324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.535324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.535324 (E_RNA) where: Base-Base interactions energy: -67.669 where: short stacking energy: -51.032 Base-Backbone interact. energy: 2.510 local terms energy: -135.376496 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -183.261674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.261674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.261674 (E_RNA) where: Base-Base interactions energy: -68.760 where: short stacking energy: -40.637 Base-Backbone interact. energy: -0.069 local terms energy: -114.432366 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: 17.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -449.087846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.087846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.087846 (E_RNA) where: Base-Base interactions energy: -236.574 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.442 local terms energy: -212.072099 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -465.261865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.261865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.261865 (E_RNA) where: Base-Base interactions energy: -261.194 where: short stacking energy: -143.518 Base-Backbone interact. energy: -2.248 local terms energy: -201.820064 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -32.610 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -387.267449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.267449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.267449 (E_RNA) where: Base-Base interactions energy: -203.239 where: short stacking energy: -117.352 Base-Backbone interact. energy: -0.430 local terms energy: -183.598749 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -363.832034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.832034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.832034 (E_RNA) where: Base-Base interactions energy: -192.604 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.180 local terms energy: -171.048332 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -22.049 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: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -271.029686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.029686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.029686 (E_RNA) where: Base-Base interactions energy: -107.648 where: short stacking energy: -92.386 Base-Backbone interact. energy: 4.202 local terms energy: -167.583805 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -346.013044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.013044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.013044 (E_RNA) where: Base-Base interactions energy: -209.764 where: short stacking energy: -90.207 Base-Backbone interact. energy: -1.251 local terms energy: -134.998030 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -241.466597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.466597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.466597 (E_RNA) where: Base-Base interactions energy: -85.322 where: short stacking energy: -84.484 Base-Backbone interact. energy: -0.861 local terms energy: -155.283256 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -280.914192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.914192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.914192 (E_RNA) where: Base-Base interactions energy: -142.627 where: short stacking energy: -77.455 Base-Backbone interact. energy: 0.205 local terms energy: -138.491506 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -205.656658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.656658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.656658 (E_RNA) where: Base-Base interactions energy: -81.168 where: short stacking energy: -46.307 Base-Backbone interact. energy: -0.783 local terms energy: -123.706263 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: 7.874 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -187.486196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.486196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.486196 (E_RNA) where: Base-Base interactions energy: -59.518 where: short stacking energy: -50.425 Base-Backbone interact. energy: -1.775 local terms energy: -126.192938 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -4.507 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -516.567162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.567162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.567162 (E_RNA) where: Base-Base interactions energy: -304.394 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.377 local terms energy: -211.796046 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -421.067155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.067155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.067155 (E_RNA) where: Base-Base interactions energy: -219.241 where: short stacking energy: -150.793 Base-Backbone interact. energy: 0.985 local terms energy: -202.811728 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -36.410 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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -381.948944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.948944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.948944 (E_RNA) where: Base-Base interactions energy: -199.468 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.530 local terms energy: -181.950827 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -371.442810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.442810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.442810 (E_RNA) where: Base-Base interactions energy: -203.803 where: short stacking energy: -119.279 Base-Backbone interact. energy: -1.571 local terms energy: -166.068224 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -407.926312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.926312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.926312 (E_RNA) where: Base-Base interactions energy: -225.654 where: short stacking energy: -107.831 Base-Backbone interact. energy: -0.672 local terms energy: -181.599997 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -269.047519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.047519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.047519 (E_RNA) where: Base-Base interactions energy: -114.657 where: short stacking energy: -73.322 Base-Backbone interact. energy: 0.781 local terms energy: -155.171709 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: 6.160 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -296.695722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.695722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.695722 (E_RNA) where: Base-Base interactions energy: -153.323 where: short stacking energy: -69.706 Base-Backbone interact. energy: 2.877 local terms energy: -146.249564 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -246.430309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.430309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.430309 (E_RNA) where: Base-Base interactions energy: -121.669 where: short stacking energy: -63.396 Base-Backbone interact. energy: 0.165 local terms energy: -124.926210 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: 8.969 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -194.380658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.380658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.380658 (E_RNA) where: Base-Base interactions energy: -69.944 where: short stacking energy: -48.517 Base-Backbone interact. energy: -1.522 local terms energy: -122.913972 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: 9.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -219.693605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.693605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.693605 (E_RNA) where: Base-Base interactions energy: -100.460 where: short stacking energy: -55.039 Base-Backbone interact. energy: 1.494 local terms energy: -120.726972 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -521.370164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.370164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.370164 (E_RNA) where: Base-Base interactions energy: -333.564 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.504 local terms energy: -187.302498 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -27.016 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -419.950414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.950414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.950414 (E_RNA) where: Base-Base interactions energy: -227.151 where: short stacking energy: -121.710 Base-Backbone interact. energy: -1.788 local terms energy: -191.010871 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -389.771749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.771749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.771749 (E_RNA) where: Base-Base interactions energy: -203.149 where: short stacking energy: -102.937 Base-Backbone interact. energy: -0.203 local terms energy: -186.419755 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -16.481 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -459.852461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.852461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.852461 (E_RNA) where: Base-Base interactions energy: -284.085 where: short stacking energy: -140.461 Base-Backbone interact. energy: 4.195 local terms energy: -179.962849 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -28.640 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: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -359.379877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.379877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.379877 (E_RNA) where: Base-Base interactions energy: -192.237 where: short stacking energy: -101.463 Base-Backbone interact. energy: 1.338 local terms energy: -168.481341 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -347.622567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.622567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.622567 (E_RNA) where: Base-Base interactions energy: -179.528 where: short stacking energy: -118.791 Base-Backbone interact. energy: -0.231 local terms energy: -167.864027 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -275.083441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.083441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.083441 (E_RNA) where: Base-Base interactions energy: -133.226 where: short stacking energy: -70.899 Base-Backbone interact. energy: -1.464 local terms energy: -140.393336 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -273.887052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.887052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.887052 (E_RNA) where: Base-Base interactions energy: -118.915 where: short stacking energy: -71.225 Base-Backbone interact. energy: -1.498 local terms energy: -153.474025 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -186.451531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.451531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.451531 (E_RNA) where: Base-Base interactions energy: -55.032 where: short stacking energy: -45.431 Base-Backbone interact. energy: -1.034 local terms energy: -130.385762 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: 7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -188.662603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.662603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.662603 (E_RNA) where: Base-Base interactions energy: -66.925 where: short stacking energy: -44.528 Base-Backbone interact. energy: -1.405 local terms energy: -120.332424 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: 17.804 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -521.463214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.463214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.463214 (E_RNA) where: Base-Base interactions energy: -313.176 where: short stacking energy: -149.831 Base-Backbone interact. energy: -2.266 local terms energy: -206.021272 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -45.802 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -446.874686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.874686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.874686 (E_RNA) where: Base-Base interactions energy: -239.266 where: short stacking energy: -114.588 Base-Backbone interact. energy: -1.124 local terms energy: -206.484229 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -496.424906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.424906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.424906 (E_RNA) where: Base-Base interactions energy: -292.522 where: short stacking energy: -143.222 Base-Backbone interact. energy: 1.554 local terms energy: -205.456880 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -390.468533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.468533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.468533 (E_RNA) where: Base-Base interactions energy: -219.703 where: short stacking energy: -117.547 Base-Backbone interact. energy: 3.383 local terms energy: -174.148481 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -400.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.772369 (E_RNA) where: Base-Base interactions energy: -216.428 where: short stacking energy: -103.623 Base-Backbone interact. energy: 0.894 local terms energy: -185.237933 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -364.063016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.063016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.063016 (E_RNA) where: Base-Base interactions energy: -190.781 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.462 local terms energy: -172.820404 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -320.940189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.940189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.940189 (E_RNA) where: Base-Base interactions energy: -153.612 where: short stacking energy: -84.258 Base-Backbone interact. energy: -0.940 local terms energy: -166.388760 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -25.578 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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -307.052617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.052617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.052617 (E_RNA) where: Base-Base interactions energy: -155.477 where: short stacking energy: -79.959 Base-Backbone interact. energy: -1.653 local terms energy: -149.922657 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -200.555340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.555340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.555340 (E_RNA) where: Base-Base interactions energy: -66.537 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.025 local terms energy: -133.993388 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -211.525230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.525230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.525230 (E_RNA) where: Base-Base interactions energy: -75.542 where: short stacking energy: -61.500 Base-Backbone interact. energy: 1.121 local terms energy: -137.103867 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: 8.596 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -550.388750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.388750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.388750 (E_RNA) where: Base-Base interactions energy: -357.778 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.392 local terms energy: -192.218891 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -42.282 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: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -532.014673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.014673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.014673 (E_RNA) where: Base-Base interactions energy: -330.288 where: short stacking energy: -154.702 Base-Backbone interact. energy: -1.312 local terms energy: -200.414795 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -29.327 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -508.947031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.947031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.947031 (E_RNA) where: Base-Base interactions energy: -294.245 where: short stacking energy: -149.978 Base-Backbone interact. energy: -1.173 local terms energy: -213.529153 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -405.863479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.863479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.863479 (E_RNA) where: Base-Base interactions energy: -230.891 where: short stacking energy: -122.738 Base-Backbone interact. energy: -0.070 local terms energy: -174.902557 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -406.447097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.447097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.447097 (E_RNA) where: Base-Base interactions energy: -232.494 where: short stacking energy: -106.709 Base-Backbone interact. energy: -1.317 local terms energy: -172.635321 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -18.334 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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -317.957957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.957957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.957957 (E_RNA) where: Base-Base interactions energy: -175.750 where: short stacking energy: -111.947 Base-Backbone interact. energy: -1.003 local terms energy: -141.205198 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -315.022888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.022888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.022888 (E_RNA) where: Base-Base interactions energy: -155.391 where: short stacking energy: -94.252 Base-Backbone interact. energy: 0.454 local terms energy: -160.085232 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -14.894 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -223.499755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.499755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.499755 (E_RNA) where: Base-Base interactions energy: -81.272 where: short stacking energy: -48.043 Base-Backbone interact. energy: -1.229 local terms energy: -140.998593 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: 5.636 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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -280.844768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.844768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.844768 (E_RNA) where: Base-Base interactions energy: -146.175 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.871 local terms energy: -133.799341 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -187.892990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.892990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.892990 (E_RNA) where: Base-Base interactions energy: -75.678 where: short stacking energy: -48.447 Base-Backbone interact. energy: 0.230 local terms energy: -112.445708 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: 5.077 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -554.570559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.570559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.570559 (E_RNA) where: Base-Base interactions energy: -350.994 where: short stacking energy: -138.216 Base-Backbone interact. energy: -1.836 local terms energy: -201.740084 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -538.350684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.350684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.350684 (E_RNA) where: Base-Base interactions energy: -338.688 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.014 local terms energy: -199.648496 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -36.076 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: 10 Temperature: 1.000000 Total energy: -536.677046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.677046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.677046 (E_RNA) where: Base-Base interactions energy: -350.350 where: short stacking energy: -149.206 Base-Backbone interact. energy: -2.253 local terms energy: -184.073680 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -37.021 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -369.744964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.744964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.744964 (E_RNA) where: Base-Base interactions energy: -189.457 where: short stacking energy: -109.562 Base-Backbone interact. energy: -0.464 local terms energy: -179.824107 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -25.730 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: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -422.794533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.794533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.794533 (E_RNA) where: Base-Base interactions energy: -270.862 where: short stacking energy: -101.917 Base-Backbone interact. energy: 0.414 local terms energy: -152.347249 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -331.297272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.297272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.297272 (E_RNA) where: Base-Base interactions energy: -166.347 where: short stacking energy: -80.628 Base-Backbone interact. energy: 1.721 local terms energy: -166.671191 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -18.442 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: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -325.051654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.051654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.051654 (E_RNA) where: Base-Base interactions energy: -167.593 where: short stacking energy: -99.364 Base-Backbone interact. energy: -0.063 local terms energy: -157.395308 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -232.090864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.090864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.090864 (E_RNA) where: Base-Base interactions energy: -112.754 where: short stacking energy: -71.314 Base-Backbone interact. energy: -0.292 local terms energy: -119.044620 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -189.736751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.736751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.736751 (E_RNA) where: Base-Base interactions energy: -67.879 where: short stacking energy: -48.495 Base-Backbone interact. energy: -0.531 local terms energy: -121.326889 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: 8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -267.921695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.921695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.921695 (E_RNA) where: Base-Base interactions energy: -141.558 where: short stacking energy: -74.198 Base-Backbone interact. energy: -1.386 local terms energy: -124.977883 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -543.354287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.354287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.354287 (E_RNA) where: Base-Base interactions energy: -345.595 where: short stacking energy: -155.735 Base-Backbone interact. energy: -1.077 local terms energy: -196.682265 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -578.345525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345525 (E_RNA) where: Base-Base interactions energy: -363.338 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.578 local terms energy: -214.429822 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -33.066 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -539.507736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.507736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507736 (E_RNA) where: Base-Base interactions energy: -334.736 where: short stacking energy: -148.655 Base-Backbone interact. energy: -1.826 local terms energy: -202.945710 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -471.050761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.050761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.050761 (E_RNA) where: Base-Base interactions energy: -284.381 where: short stacking energy: -131.470 Base-Backbone interact. energy: -1.059 local terms energy: -185.611257 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -333.332835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.332835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.332835 (E_RNA) where: Base-Base interactions energy: -146.316 where: short stacking energy: -101.833 Base-Backbone interact. energy: -0.662 local terms energy: -186.354873 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -381.615262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.615262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.615262 (E_RNA) where: Base-Base interactions energy: -220.196 where: short stacking energy: -103.959 Base-Backbone interact. energy: 1.387 local terms energy: -162.806778 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -21.467 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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -348.563420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.563420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.563420 (E_RNA) where: Base-Base interactions energy: -200.123 where: short stacking energy: -91.500 Base-Backbone interact. energy: -0.698 local terms energy: -147.742564 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -212.584491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.584491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.584491 (E_RNA) where: Base-Base interactions energy: -73.051 where: short stacking energy: -57.250 Base-Backbone interact. energy: -0.506 local terms energy: -139.027066 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: 2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -206.318530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.318530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.318530 (E_RNA) where: Base-Base interactions energy: -53.715 where: short stacking energy: -48.976 Base-Backbone interact. energy: -0.823 local terms energy: -151.780530 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -258.710023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.710023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.710023 (E_RNA) where: Base-Base interactions energy: -122.525 where: short stacking energy: -73.812 Base-Backbone interact. energy: 0.106 local terms energy: -136.290380 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -618.319007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.319007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.319007 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -173.202 Base-Backbone interact. energy: -3.454 local terms energy: -224.253756 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -535.198026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.198026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.198026 (E_RNA) where: Base-Base interactions energy: -326.042 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.489 local terms energy: -208.667058 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -48.180 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -513.320849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.320849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.320849 (E_RNA) where: Base-Base interactions energy: -327.505 where: short stacking energy: -142.177 Base-Backbone interact. energy: -2.266 local terms energy: -183.549613 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -38.416 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: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -488.157382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.157382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.157382 (E_RNA) where: Base-Base interactions energy: -296.313 where: short stacking energy: -125.585 Base-Backbone interact. energy: -0.751 local terms energy: -191.093427 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -33.633 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -381.646020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.646020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.646020 (E_RNA) where: Base-Base interactions energy: -202.642 where: short stacking energy: -121.912 Base-Backbone interact. energy: 0.190 local terms energy: -179.194546 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -23.116 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: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -328.195172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.195172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.195172 (E_RNA) where: Base-Base interactions energy: -168.560 where: short stacking energy: -92.813 Base-Backbone interact. energy: 0.369 local terms energy: -160.004803 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -15.958 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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -209.594159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.594159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.594159 (E_RNA) where: Base-Base interactions energy: -77.803 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.525 local terms energy: -131.265701 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -6.978 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -286.622914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.622914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.622914 (E_RNA) where: Base-Base interactions energy: -154.981 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.347 local terms energy: -131.294768 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -205.977844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.977844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.977844 (E_RNA) where: Base-Base interactions energy: -75.420 where: short stacking energy: -40.205 Base-Backbone interact. energy: -0.974 local terms energy: -129.583468 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: 5.064 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -232.360020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.360020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.360020 (E_RNA) where: Base-Base interactions energy: -98.733 where: short stacking energy: -46.014 Base-Backbone interact. energy: -1.257 local terms energy: -132.369799 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: 2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -621.518571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.518571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.518571 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -175.854 Base-Backbone interact. energy: -1.158 local terms energy: -233.738549 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -52.266 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: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -541.259569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.259569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.259569 (E_RNA) where: Base-Base interactions energy: -334.180 where: short stacking energy: -143.746 Base-Backbone interact. energy: 0.873 local terms energy: -207.952084 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -490.601277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.601277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.601277 (E_RNA) where: Base-Base interactions energy: -299.070 where: short stacking energy: -132.892 Base-Backbone interact. energy: -4.192 local terms energy: -187.338870 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -483.044918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.044918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.044918 (E_RNA) where: Base-Base interactions energy: -297.942 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.842 local terms energy: -184.261023 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -33.854 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -400.234847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.234847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.234847 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -110.132 Base-Backbone interact. energy: 2.209 local terms energy: -190.396006 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -24.878 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: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -319.598299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.598299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.598299 (E_RNA) where: Base-Base interactions energy: -161.420 where: short stacking energy: -102.768 Base-Backbone interact. energy: -1.765 local terms energy: -156.413268 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -235.364759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.364759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.364759 (E_RNA) where: Base-Base interactions energy: -88.233 where: short stacking energy: -73.415 Base-Backbone interact. energy: 0.506 local terms energy: -147.637119 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -271.860941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.860941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.860941 (E_RNA) where: Base-Base interactions energy: -120.220 where: short stacking energy: -57.049 Base-Backbone interact. energy: -0.042 local terms energy: -151.599004 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: 2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -207.958927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.958927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.958927 (E_RNA) where: Base-Base interactions energy: -79.084 where: short stacking energy: -78.498 Base-Backbone interact. energy: -0.484 local terms energy: -128.390453 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -17.480 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: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -177.340109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.340109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.340109 (E_RNA) where: Base-Base interactions energy: -45.462 where: short stacking energy: -29.233 Base-Backbone interact. energy: -1.151 local terms energy: -130.727789 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: 5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -620.774341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.774341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.774341 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -175.457 Base-Backbone interact. energy: -3.059 local terms energy: -219.541901 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -542.766954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.766954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.766954 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -138.431 Base-Backbone interact. energy: -1.237 local terms energy: -211.534336 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -478.969032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.969032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.969032 (E_RNA) where: Base-Base interactions energy: -284.856 where: short stacking energy: -144.168 Base-Backbone interact. energy: -3.141 local terms energy: -190.972179 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -27.229 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: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -462.456167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.456167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.456167 (E_RNA) where: Base-Base interactions energy: -271.206 where: short stacking energy: -119.365 Base-Backbone interact. energy: -1.769 local terms energy: -189.480703 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -25.788 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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -382.002858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.002858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.002858 (E_RNA) where: Base-Base interactions energy: -230.535 where: short stacking energy: -101.922 Base-Backbone interact. energy: -0.472 local terms energy: -150.996055 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -27.846 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: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -330.488033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.488033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.488033 (E_RNA) where: Base-Base interactions energy: -162.746 where: short stacking energy: -105.532 Base-Backbone interact. energy: 0.384 local terms energy: -168.125760 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -18.591 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -330.782940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.782940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.782940 (E_RNA) where: Base-Base interactions energy: -165.841 where: short stacking energy: -99.629 Base-Backbone interact. energy: -0.680 local terms energy: -164.261687 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -241.870420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.870420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.870420 (E_RNA) where: Base-Base interactions energy: -96.439 where: short stacking energy: -60.946 Base-Backbone interact. energy: -1.022 local terms energy: -144.409371 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -207.417755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.417755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.417755 (E_RNA) where: Base-Base interactions energy: -91.750 where: short stacking energy: -66.868 Base-Backbone interact. energy: 9.253 local terms energy: -124.920508 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: 2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -192.563944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.563944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.563944 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -35.674 Base-Backbone interact. energy: 3.426 local terms energy: -129.080900 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: 11.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -625.736606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.736606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.736606 (E_RNA) where: Base-Base interactions energy: -397.154 where: short stacking energy: -170.194 Base-Backbone interact. energy: -3.283 local terms energy: -225.299449 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -48.238 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -561.807001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.807001 (E_RNA) where: Base-Base interactions energy: -355.313 where: short stacking energy: -159.785 Base-Backbone interact. energy: -1.355 local terms energy: -205.139033 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -485.479984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.479984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.479984 (E_RNA) where: Base-Base interactions energy: -297.356 where: short stacking energy: -121.394 Base-Backbone interact. energy: -2.670 local terms energy: -185.454528 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -471.349746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.349746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.349746 (E_RNA) where: Base-Base interactions energy: -281.804 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.463 local terms energy: -189.081912 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -358.124150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.124150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.124150 (E_RNA) where: Base-Base interactions energy: -188.305 where: short stacking energy: -96.461 Base-Backbone interact. energy: -2.029 local terms energy: -167.790249 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -330.578786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.578786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.578786 (E_RNA) where: Base-Base interactions energy: -164.239 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.260 local terms energy: -166.079905 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -335.633156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.633156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.633156 (E_RNA) where: Base-Base interactions energy: -156.482 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.409 local terms energy: -178.742757 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -244.106589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.106589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.106589 (E_RNA) where: Base-Base interactions energy: -99.297 where: short stacking energy: -53.202 Base-Backbone interact. energy: -1.743 local terms energy: -143.066497 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: 3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -202.796226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.796226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.796226 (E_RNA) where: Base-Base interactions energy: -74.607 where: short stacking energy: -48.955 Base-Backbone interact. energy: 2.607 local terms energy: -130.795851 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -184.638424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.638424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.638424 (E_RNA) where: Base-Base interactions energy: -60.654 where: short stacking energy: -49.977 Base-Backbone interact. energy: 1.170 local terms energy: -125.154530 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -0.332 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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -627.939789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.939789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.939789 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -186.481 Base-Backbone interact. energy: -4.262 local terms energy: -211.656930 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -585.085274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085274 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -171.425 Base-Backbone interact. energy: -1.555 local terms energy: -196.487864 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -34.914 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: 16 Temperature: 1.000000 Total energy: -472.462238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.462238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.462238 (E_RNA) where: Base-Base interactions energy: -288.008 where: short stacking energy: -155.255 Base-Backbone interact. energy: 1.104 local terms energy: -185.558136 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -424.912812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.912812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.912812 (E_RNA) where: Base-Base interactions energy: -257.200 where: short stacking energy: -121.695 Base-Backbone interact. energy: -1.630 local terms energy: -166.082828 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -366.611229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.611229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.611229 (E_RNA) where: Base-Base interactions energy: -191.624 where: short stacking energy: -113.698 Base-Backbone interact. energy: 0.151 local terms energy: -175.138578 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -24.845 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -335.847891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.847891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.847891 (E_RNA) where: Base-Base interactions energy: -170.025 where: short stacking energy: -99.752 Base-Backbone interact. energy: -0.572 local terms energy: -165.250583 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -349.256955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.256955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.256955 (E_RNA) where: Base-Base interactions energy: -190.984 where: short stacking energy: -104.446 Base-Backbone interact. energy: -0.707 local terms energy: -157.565386 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -17.319 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -205.886075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.886075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.886075 (E_RNA) where: Base-Base interactions energy: -69.887 where: short stacking energy: -48.598 Base-Backbone interact. energy: 0.553 local terms energy: -136.551965 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -5.450 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -223.204515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.204515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.204515 (E_RNA) where: Base-Base interactions energy: -87.328 where: short stacking energy: -55.603 Base-Backbone interact. energy: -1.403 local terms energy: -134.473106 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: 1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -182.411628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.411628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.411628 (E_RNA) where: Base-Base interactions energy: -54.774 where: short stacking energy: -41.150 Base-Backbone interact. energy: -0.542 local terms energy: -127.095187 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: 8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -644.065212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.065212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.065212 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -173.047 Base-Backbone interact. energy: -2.830 local terms energy: -217.099310 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -588.094814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.094814 (E_RNA) where: Base-Base interactions energy: -382.253 where: short stacking energy: -159.596 Base-Backbone interact. energy: -2.539 local terms energy: -203.302713 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -30.256 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -457.878742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.878742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.878742 (E_RNA) where: Base-Base interactions energy: -273.166 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.620 local terms energy: -184.092792 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -27.914 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: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -439.094549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.094549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.094549 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -105.041 Base-Backbone interact. energy: -1.484 local terms energy: -175.674226 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -22.974 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -363.342092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.342092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.342092 (E_RNA) where: Base-Base interactions energy: -210.941 where: short stacking energy: -110.004 Base-Backbone interact. energy: -1.365 local terms energy: -151.035762 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -422.547601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.547601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.547601 (E_RNA) where: Base-Base interactions energy: -260.131 where: short stacking energy: -124.853 Base-Backbone interact. energy: -1.008 local terms energy: -161.408084 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -20.060 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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -300.689915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.689915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.689915 (E_RNA) where: Base-Base interactions energy: -142.666 where: short stacking energy: -76.140 Base-Backbone interact. energy: -0.044 local terms energy: -157.979719 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -231.312647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.312647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.312647 (E_RNA) where: Base-Base interactions energy: -100.048 where: short stacking energy: -55.089 Base-Backbone interact. energy: -1.349 local terms energy: -129.915155 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -210.927129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.927129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.927129 (E_RNA) where: Base-Base interactions energy: -88.884 where: short stacking energy: -51.685 Base-Backbone interact. energy: 0.262 local terms energy: -122.304655 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: 6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -207.476531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.476531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.476531 (E_RNA) where: Base-Base interactions energy: -91.272 where: short stacking energy: -43.208 Base-Backbone interact. energy: -0.526 local terms energy: -115.678004 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: 9.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -601.029841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.029841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.029841 (E_RNA) where: Base-Base interactions energy: -382.873 where: short stacking energy: -142.254 Base-Backbone interact. energy: -2.259 local terms energy: -215.897807 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -629.420020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.420020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.420020 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -182.416 Base-Backbone interact. energy: -1.135 local terms energy: -209.335074 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -51.896 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: 18 Temperature: 1.000000 Total energy: -584.788650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788650 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.326 local terms energy: -206.046995 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -435.706545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.706545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.706545 (E_RNA) where: Base-Base interactions energy: -253.911 where: short stacking energy: -120.643 Base-Backbone interact. energy: -1.485 local terms energy: -180.310498 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -430.438836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.438836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.438836 (E_RNA) where: Base-Base interactions energy: -257.442 where: short stacking energy: -111.041 Base-Backbone interact. energy: 0.331 local terms energy: -173.327362 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -20.848 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -328.390847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.390847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.390847 (E_RNA) where: Base-Base interactions energy: -175.792 where: short stacking energy: -73.324 Base-Backbone interact. energy: 0.950 local terms energy: -153.549790 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -392.923500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.923500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.923500 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -105.921 Base-Backbone interact. energy: 0.188 local terms energy: -161.875207 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -226.289973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.289973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.289973 (E_RNA) where: Base-Base interactions energy: -82.695 where: short stacking energy: -56.684 Base-Backbone interact. energy: -1.416 local terms energy: -142.178622 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -16.033 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -209.735118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.735118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.735118 (E_RNA) where: Base-Base interactions energy: -84.769 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.924 local terms energy: -124.041513 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -200.855221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.855221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.855221 (E_RNA) where: Base-Base interactions energy: -83.128 where: short stacking energy: -58.192 Base-Backbone interact. energy: -1.687 local terms energy: -116.041205 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: 9.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -597.872715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.872715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872715 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -169.729 Base-Backbone interact. energy: -1.414 local terms energy: -207.429003 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -679.294306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.294306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.294306 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -191.334 Base-Backbone interact. energy: -1.798 local terms energy: -226.877732 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -55.225 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -626.310327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.310327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.310327 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -190.351 Base-Backbone interact. energy: -2.258 local terms energy: -204.387815 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -55.586 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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -439.696302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.696302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.696302 (E_RNA) where: Base-Base interactions energy: -262.384 where: short stacking energy: -140.939 Base-Backbone interact. energy: 2.617 local terms energy: -179.929660 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -403.774339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.774339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.774339 (E_RNA) where: Base-Base interactions energy: -227.047 where: short stacking energy: -107.025 Base-Backbone interact. energy: -1.232 local terms energy: -175.495045 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -28.977 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: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -451.757094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.757094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.757094 (E_RNA) where: Base-Base interactions energy: -269.424 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.273 local terms energy: -182.059973 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -351.863557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.863557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.863557 (E_RNA) where: Base-Base interactions energy: -170.365 where: short stacking energy: -95.004 Base-Backbone interact. energy: 1.562 local terms energy: -183.060407 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -228.261814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.261814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.261814 (E_RNA) where: Base-Base interactions energy: -72.684 where: short stacking energy: -59.420 Base-Backbone interact. energy: -0.405 local terms energy: -155.173115 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -210.803740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.803740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.803740 (E_RNA) where: Base-Base interactions energy: -80.879 where: short stacking energy: -40.850 Base-Backbone interact. energy: -1.134 local terms energy: -128.790438 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: 12.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -176.621134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.621134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.621134 (E_RNA) where: Base-Base interactions energy: -64.505 where: short stacking energy: -37.136 Base-Backbone interact. energy: 2.903 local terms energy: -115.019814 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: 8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -713.594630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.594630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.594630 (E_RNA) where: Base-Base interactions energy: -477.238 where: short stacking energy: -189.099 Base-Backbone interact. energy: -0.969 local terms energy: -235.387459 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -60.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -576.049313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.049313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.049313 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -143.537 Base-Backbone interact. energy: 0.650 local terms energy: -191.467526 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -26.503 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -651.209465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.209465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.209465 (E_RNA) where: Base-Base interactions energy: -443.451 where: short stacking energy: -169.162 Base-Backbone interact. energy: -1.010 local terms energy: -206.748525 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -460.591370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.591370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.591370 (E_RNA) where: Base-Base interactions energy: -286.557 where: short stacking energy: -121.580 Base-Backbone interact. energy: 1.954 local terms energy: -175.987927 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -477.097506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.097506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.097506 (E_RNA) where: Base-Base interactions energy: -298.737 where: short stacking energy: -133.563 Base-Backbone interact. energy: -2.794 local terms energy: -175.566856 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -25.234 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -404.431792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.431792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.431792 (E_RNA) where: Base-Base interactions energy: -215.690 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.306 local terms energy: -188.435156 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -259.534570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.534570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.534570 (E_RNA) where: Base-Base interactions energy: -118.256 where: short stacking energy: -70.024 Base-Backbone interact. energy: -0.883 local terms energy: -140.395620 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -306.606747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.606747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.606747 (E_RNA) where: Base-Base interactions energy: -173.777 where: short stacking energy: -97.092 Base-Backbone interact. energy: 1.007 local terms energy: -133.836690 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -219.519414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.519414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.519414 (E_RNA) where: Base-Base interactions energy: -80.480 where: short stacking energy: -66.386 Base-Backbone interact. energy: -0.929 local terms energy: -138.110544 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -181.634273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.634273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.634273 (E_RNA) where: Base-Base interactions energy: -69.888 where: short stacking energy: -32.140 Base-Backbone interact. energy: -0.858 local terms energy: -110.887794 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: 14.916 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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -714.474041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.474041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.474041 (E_RNA) where: Base-Base interactions energy: -487.750 where: short stacking energy: -188.703 Base-Backbone interact. energy: -2.479 local terms energy: -224.244940 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -63.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -646.323447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.323447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.323447 (E_RNA) where: Base-Base interactions energy: -445.046 where: short stacking energy: -178.319 Base-Backbone interact. energy: -0.177 local terms energy: -201.100187 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -577.226111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.226111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.226111 (E_RNA) where: Base-Base interactions energy: -359.649 where: short stacking energy: -149.494 Base-Backbone interact. energy: -2.267 local terms energy: -215.310350 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -520.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.318509 (E_RNA) where: Base-Base interactions energy: -313.320 where: short stacking energy: -160.235 Base-Backbone interact. energy: 0.463 local terms energy: -207.460892 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -434.539775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.539775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.539775 (E_RNA) where: Base-Base interactions energy: -243.980 where: short stacking energy: -106.750 Base-Backbone interact. energy: -1.824 local terms energy: -188.735427 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -36.326 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: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -389.667370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.667370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667370 (E_RNA) where: Base-Base interactions energy: -221.758 where: short stacking energy: -106.350 Base-Backbone interact. energy: -0.612 local terms energy: -167.297880 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -20.416 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -289.146039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.146039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.146039 (E_RNA) where: Base-Base interactions energy: -131.800 where: short stacking energy: -86.170 Base-Backbone interact. energy: 0.471 local terms energy: -157.816910 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -280.276864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.276864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.276864 (E_RNA) where: Base-Base interactions energy: -124.435 where: short stacking energy: -64.222 Base-Backbone interact. energy: -0.705 local terms energy: -155.137253 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -206.973158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.973158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.973158 (E_RNA) where: Base-Base interactions energy: -88.247 where: short stacking energy: -61.713 Base-Backbone interact. energy: -0.027 local terms energy: -118.699415 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -187.245111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.245111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.245111 (E_RNA) where: Base-Base interactions energy: -69.674 where: short stacking energy: -56.082 Base-Backbone interact. energy: -0.757 local terms energy: -116.813607 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: 5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -690.339348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.339348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.339348 (E_RNA) where: Base-Base interactions energy: -470.057 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.488 local terms energy: -219.794161 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -57.246 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -647.730510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.730510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.730510 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -185.175 Base-Backbone interact. energy: 1.301 local terms energy: -212.375888 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -559.077880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.077880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077880 (E_RNA) where: Base-Base interactions energy: -356.156 where: short stacking energy: -157.225 Base-Backbone interact. energy: -1.426 local terms energy: -201.495429 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -48.516 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -536.509888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.509888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.509888 (E_RNA) where: Base-Base interactions energy: -345.081 where: short stacking energy: -153.361 Base-Backbone interact. energy: 1.734 local terms energy: -193.163245 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -42.578 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: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -421.354808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.354808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.354808 (E_RNA) where: Base-Base interactions energy: -247.311 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.048 local terms energy: -173.995919 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -24.786 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: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -389.377263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.377263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.377263 (E_RNA) where: Base-Base interactions energy: -214.525 where: short stacking energy: -108.311 Base-Backbone interact. energy: -1.290 local terms energy: -173.562750 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -318.426209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.426209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.426209 (E_RNA) where: Base-Base interactions energy: -156.513 where: short stacking energy: -97.998 Base-Backbone interact. energy: -0.846 local terms energy: -161.066493 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -215.198756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.198756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.198756 (E_RNA) where: Base-Base interactions energy: -87.318 where: short stacking energy: -41.922 Base-Backbone interact. energy: 1.173 local terms energy: -129.053480 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: 5.168 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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -214.254760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.254760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.254760 (E_RNA) where: Base-Base interactions energy: -78.466 where: short stacking energy: -66.465 Base-Backbone interact. energy: 0.071 local terms energy: -135.859244 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -191.117441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.117441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.117441 (E_RNA) where: Base-Base interactions energy: -65.191 where: short stacking energy: -54.967 Base-Backbone interact. energy: -1.064 local terms energy: -124.862370 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: 3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -706.608542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.608542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.608542 (E_RNA) where: Base-Base interactions energy: -479.316 where: short stacking energy: -201.257 Base-Backbone interact. energy: -0.912 local terms energy: -226.380582 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -651.503860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.503860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.503860 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -172.204 Base-Backbone interact. energy: -2.743 local terms energy: -204.829808 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -47.152 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -556.895693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.895693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.895693 (E_RNA) where: Base-Base interactions energy: -342.334 where: short stacking energy: -176.925 Base-Backbone interact. energy: -1.172 local terms energy: -213.389267 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -534.144313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.144313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.144313 (E_RNA) where: Base-Base interactions energy: -353.560 where: short stacking energy: -147.408 Base-Backbone interact. energy: -1.676 local terms energy: -178.907759 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -36.217 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -485.336335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.336335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.336335 (E_RNA) where: Base-Base interactions energy: -301.454 where: short stacking energy: -129.625 Base-Backbone interact. energy: 1.271 local terms energy: -185.153252 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -463.738892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.738892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.738892 (E_RNA) where: Base-Base interactions energy: -280.884 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.316 local terms energy: -182.538430 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -27.464 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: 23 Temperature: 1.200000 Total energy: -318.967546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.967546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.967546 (E_RNA) where: Base-Base interactions energy: -158.214 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.068 local terms energy: -160.685105 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -235.252662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.252662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.252662 (E_RNA) where: Base-Base interactions energy: -88.229 where: short stacking energy: -68.875 Base-Backbone interact. energy: 0.505 local terms energy: -147.528517 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -9.581 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -215.797693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.797693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.797693 (E_RNA) where: Base-Base interactions energy: -79.826 where: short stacking energy: -47.912 Base-Backbone interact. energy: -0.956 local terms energy: -135.016537 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: 2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -187.239782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.239782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.239782 (E_RNA) where: Base-Base interactions energy: -67.544 where: short stacking energy: -45.262 Base-Backbone interact. energy: 1.638 local terms energy: -121.334036 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: 2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -717.067691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.067691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.067691 (E_RNA) where: Base-Base interactions energy: -484.684 where: short stacking energy: -193.057 Base-Backbone interact. energy: 0.486 local terms energy: -232.869362 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -662.486033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.486033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.486033 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -168.554 Base-Backbone interact. energy: -1.239 local terms energy: -229.793979 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -576.002835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.002835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002835 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.506 local terms energy: -211.710655 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -562.289091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.289091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.289091 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -146.904 Base-Backbone interact. energy: 0.350 local terms energy: -193.534377 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -448.469468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.469468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.469468 (E_RNA) where: Base-Base interactions energy: -258.289 where: short stacking energy: -127.013 Base-Backbone interact. energy: -0.315 local terms energy: -189.865711 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -424.494047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.494047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.494047 (E_RNA) where: Base-Base interactions energy: -235.081 where: short stacking energy: -115.940 Base-Backbone interact. energy: -1.405 local terms energy: -188.007713 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -294.102236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.102236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.102236 (E_RNA) where: Base-Base interactions energy: -136.379 where: short stacking energy: -81.732 Base-Backbone interact. energy: -2.694 local terms energy: -155.028642 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -8.132 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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -212.554967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.554967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.554967 (E_RNA) where: Base-Base interactions energy: -89.599 where: short stacking energy: -51.088 Base-Backbone interact. energy: -1.446 local terms energy: -121.510216 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: 4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -203.746415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.746415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.746415 (E_RNA) where: Base-Base interactions energy: -93.616 where: short stacking energy: -61.748 Base-Backbone interact. energy: -1.001 local terms energy: -109.128659 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: 8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -185.644536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.644536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.644536 (E_RNA) where: Base-Base interactions energy: -56.017 where: short stacking energy: -52.538 Base-Backbone interact. energy: -0.769 local terms energy: -128.858799 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: 2.602 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: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -691.477172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.477172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.477172 (E_RNA) where: Base-Base interactions energy: -456.095 where: short stacking energy: -186.342 Base-Backbone interact. energy: -0.993 local terms energy: -234.389536 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -654.045061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.045061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.045061 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -175.642 Base-Backbone interact. energy: -0.310 local terms energy: -221.417253 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -49.992 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: 25 Temperature: 1.000000 Total energy: -555.817463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.817463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.817463 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -159.720 Base-Backbone interact. energy: 0.632 local terms energy: -211.918814 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -517.682909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.682909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.682909 (E_RNA) where: Base-Base interactions energy: -316.050 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.186 local terms energy: -201.446253 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -44.607 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -467.858189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.858189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.858189 (E_RNA) where: Base-Base interactions energy: -293.613 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.902 local terms energy: -173.343218 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -448.198599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.198599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.198599 (E_RNA) where: Base-Base interactions energy: -275.989 where: short stacking energy: -125.239 Base-Backbone interact. energy: 0.121 local terms energy: -172.330326 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -27.411 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: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -329.865184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.865184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.865184 (E_RNA) where: Base-Base interactions energy: -179.712 where: short stacking energy: -84.574 Base-Backbone interact. energy: 0.972 local terms energy: -151.124650 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -213.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.673275 (E_RNA) where: Base-Base interactions energy: -63.879 where: short stacking energy: -47.300 Base-Backbone interact. energy: 0.378 local terms energy: -150.171395 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: 9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -208.688362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.688362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.688362 (E_RNA) where: Base-Base interactions energy: -56.926 where: short stacking energy: -47.822 Base-Backbone interact. energy: -1.445 local terms energy: -150.317377 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -198.811699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.811699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.811699 (E_RNA) where: Base-Base interactions energy: -72.372 where: short stacking energy: -49.712 Base-Backbone interact. energy: 0.103 local terms energy: -126.542850 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: 6.612 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: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -691.583296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.583296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.583296 (E_RNA) where: Base-Base interactions energy: -465.328 where: short stacking energy: -187.538 Base-Backbone interact. energy: 0.062 local terms energy: -226.317058 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -60.168 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -694.232049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.232049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.232049 (E_RNA) where: Base-Base interactions energy: -465.140 where: short stacking energy: -189.870 Base-Backbone interact. energy: 0.029 local terms energy: -229.120275 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -581.449082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.449082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.449082 (E_RNA) where: Base-Base interactions energy: -367.998 where: short stacking energy: -147.440 Base-Backbone interact. energy: -1.129 local terms energy: -212.321850 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -39.986 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -550.180375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.180375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.180375 (E_RNA) where: Base-Base interactions energy: -342.828 where: short stacking energy: -165.605 Base-Backbone interact. energy: -1.102 local terms energy: -206.250768 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -475.154561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.154561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.154561 (E_RNA) where: Base-Base interactions energy: -289.038 where: short stacking energy: -136.541 Base-Backbone interact. energy: -0.210 local terms energy: -185.906910 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -457.075037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.075037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.075037 (E_RNA) where: Base-Base interactions energy: -272.442 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.254 local terms energy: -184.379477 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -313.820218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.820218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.820218 (E_RNA) where: Base-Base interactions energy: -153.138 where: short stacking energy: -70.288 Base-Backbone interact. energy: 3.046 local terms energy: -163.728239 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -218.537394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.537394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.537394 (E_RNA) where: Base-Base interactions energy: -82.416 where: short stacking energy: -52.557 Base-Backbone interact. energy: 0.177 local terms energy: -136.298197 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -21.647 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -203.145738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.145738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.145738 (E_RNA) where: Base-Base interactions energy: -61.092 where: short stacking energy: -41.752 Base-Backbone interact. energy: -1.066 local terms energy: -140.987478 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: 8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -179.796650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.796650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.796650 (E_RNA) where: Base-Base interactions energy: -67.102 where: short stacking energy: -52.350 Base-Backbone interact. energy: -0.780 local terms energy: -111.914655 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: 8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -683.043988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.043988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.043988 (E_RNA) where: Base-Base interactions energy: -471.467 where: short stacking energy: -203.457 Base-Backbone interact. energy: 0.081 local terms energy: -211.658297 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -698.998493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.998493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.998493 (E_RNA) where: Base-Base interactions energy: -478.026 where: short stacking energy: -185.775 Base-Backbone interact. energy: -0.384 local terms energy: -220.588359 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -573.956475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.956475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956475 (E_RNA) where: Base-Base interactions energy: -358.962 where: short stacking energy: -165.073 Base-Backbone interact. energy: -3.074 local terms energy: -211.920382 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -50.059 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -588.208658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.208658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208658 (E_RNA) where: Base-Base interactions energy: -371.393 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.778 local terms energy: -216.038610 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -479.128586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.128586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.128586 (E_RNA) where: Base-Base interactions energy: -303.570 where: short stacking energy: -150.808 Base-Backbone interact. energy: 0.849 local terms energy: -176.407575 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -471.826440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.826440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.826440 (E_RNA) where: Base-Base interactions energy: -276.676 where: short stacking energy: -128.100 Base-Backbone interact. energy: -2.160 local terms energy: -192.990125 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -286.562202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.562202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.562202 (E_RNA) where: Base-Base interactions energy: -140.667 where: short stacking energy: -87.417 Base-Backbone interact. energy: 0.494 local terms energy: -146.389354 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -6.948 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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -270.067369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.067369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.067369 (E_RNA) where: Base-Base interactions energy: -126.535 where: short stacking energy: -54.173 Base-Backbone interact. energy: 3.046 local terms energy: -146.578242 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -207.889759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.889759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.889759 (E_RNA) where: Base-Base interactions energy: -81.973 where: short stacking energy: -47.686 Base-Backbone interact. energy: -1.597 local terms energy: -124.319462 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: 10.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -211.205577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.205577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.205577 (E_RNA) where: Base-Base interactions energy: -66.976 where: short stacking energy: -46.576 Base-Backbone interact. energy: -0.257 local terms energy: -143.972363 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -679.951698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.951698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.951698 (E_RNA) where: Base-Base interactions energy: -449.160 where: short stacking energy: -180.976 Base-Backbone interact. energy: -0.700 local terms energy: -230.092028 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -663.305962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.305962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.305962 (E_RNA) where: Base-Base interactions energy: -443.772 where: short stacking energy: -174.341 Base-Backbone interact. energy: 0.907 local terms energy: -220.440815 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -51.871 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -602.540992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.540992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540992 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.695 local terms energy: -226.558115 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -55.633 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -548.987143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.987143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.987143 (E_RNA) where: Base-Base interactions energy: -352.361 where: short stacking energy: -131.219 Base-Backbone interact. energy: 0.237 local terms energy: -196.863214 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -44.313 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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -453.230642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.230642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.230642 (E_RNA) where: Base-Base interactions energy: -283.980 where: short stacking energy: -130.050 Base-Backbone interact. energy: -0.357 local terms energy: -168.894217 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -27.466 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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -495.268595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.268595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.268595 (E_RNA) where: Base-Base interactions energy: -315.719 where: short stacking energy: -134.466 Base-Backbone interact. energy: 2.923 local terms energy: -182.473308 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -281.421734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.421734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.421734 (E_RNA) where: Base-Base interactions energy: -121.182 where: short stacking energy: -72.295 Base-Backbone interact. energy: -0.479 local terms energy: -159.760867 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -290.782453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.782453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.782453 (E_RNA) where: Base-Base interactions energy: -148.222 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.237 local terms energy: -142.323740 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: 1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -202.107066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.107066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.107066 (E_RNA) where: Base-Base interactions energy: -69.060 where: short stacking energy: -56.998 Base-Backbone interact. energy: 1.094 local terms energy: -134.141127 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: 9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -189.675124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.675124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.675124 (E_RNA) where: Base-Base interactions energy: -78.183 where: short stacking energy: -59.430 Base-Backbone interact. energy: 0.995 local terms energy: -112.487713 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: 9.044 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: 29 Temperature: 0.900000 Total energy: -682.860863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.860863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.860863 (E_RNA) where: Base-Base interactions energy: -449.104 where: short stacking energy: -186.329 Base-Backbone interact. energy: -1.018 local terms energy: -232.738785 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -56.757 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -652.164872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.164872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.164872 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -195.962 Base-Backbone interact. energy: -0.029 local terms energy: -216.470682 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -616.005662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.005662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.005662 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -176.337 Base-Backbone interact. energy: -3.191 local terms energy: -228.576306 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -552.633967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.633967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633967 (E_RNA) where: Base-Base interactions energy: -361.518 where: short stacking energy: -155.000 Base-Backbone interact. energy: -2.050 local terms energy: -189.066203 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -466.319524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.319524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.319524 (E_RNA) where: Base-Base interactions energy: -268.664 where: short stacking energy: -120.848 Base-Backbone interact. energy: -1.555 local terms energy: -196.100199 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -471.008651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.008651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.008651 (E_RNA) where: Base-Base interactions energy: -287.694 where: short stacking energy: -135.639 Base-Backbone interact. energy: -1.691 local terms energy: -181.622983 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -334.074771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.074771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.074771 (E_RNA) where: Base-Base interactions energy: -171.407 where: short stacking energy: -80.817 Base-Backbone interact. energy: -0.251 local terms energy: -162.417087 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -221.777656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.777656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.777656 (E_RNA) where: Base-Base interactions energy: -87.803 where: short stacking energy: -63.541 Base-Backbone interact. energy: 4.800 local terms energy: -138.775345 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.947 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -195.905799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.905799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.905799 (E_RNA) where: Base-Base interactions energy: -72.641 where: short stacking energy: -41.853 Base-Backbone interact. energy: 0.163 local terms energy: -123.428155 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: 8.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -186.178577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.178577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.178577 (E_RNA) where: Base-Base interactions energy: -66.052 where: short stacking energy: -56.432 Base-Backbone interact. energy: -0.758 local terms energy: -119.368869 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -678.423188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.423188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.423188 (E_RNA) where: Base-Base interactions energy: -463.156 where: short stacking energy: -200.104 Base-Backbone interact. energy: -1.515 local terms energy: -213.752224 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -667.898057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.898057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.898057 (E_RNA) where: Base-Base interactions energy: -449.499 where: short stacking energy: -189.516 Base-Backbone interact. energy: 3.750 local terms energy: -222.149615 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -598.459915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.459915 (E_RNA) where: Base-Base interactions energy: -376.753 where: short stacking energy: -159.214 Base-Backbone interact. energy: -1.202 local terms energy: -220.505423 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -39.311 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: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -561.419779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.419779 (E_RNA) where: Base-Base interactions energy: -358.521 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.302 local terms energy: -202.596616 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -44.313 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -512.131798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.131798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.131798 (E_RNA) where: Base-Base interactions energy: -326.511 where: short stacking energy: -167.293 Base-Backbone interact. energy: 2.077 local terms energy: -187.698131 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -45.977 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -441.298176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.298176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.298176 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -123.178 Base-Backbone interact. energy: -0.491 local terms energy: -175.025570 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -27.662 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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -351.015410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.015410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.015410 (E_RNA) where: Base-Base interactions energy: -188.138 where: short stacking energy: -103.051 Base-Backbone interact. energy: -1.050 local terms energy: -161.827453 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -227.076431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.076431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.076431 (E_RNA) where: Base-Base interactions energy: -85.895 where: short stacking energy: -54.650 Base-Backbone interact. energy: -1.684 local terms energy: -139.498121 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -213.955635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.955635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.955635 (E_RNA) where: Base-Base interactions energy: -102.010 where: short stacking energy: -47.960 Base-Backbone interact. energy: 0.379 local terms energy: -112.325019 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: 6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -194.800412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.800412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.800412 (E_RNA) where: Base-Base interactions energy: -64.391 where: short stacking energy: -61.646 Base-Backbone interact. energy: -0.444 local terms energy: -129.965888 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -700.288360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.288360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.288360 (E_RNA) where: Base-Base interactions energy: -464.848 where: short stacking energy: -207.009 Base-Backbone interact. energy: -0.966 local terms energy: -234.475125 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -63.798 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -705.732965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.732965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.732965 (E_RNA) where: Base-Base interactions energy: -474.668 where: short stacking energy: -186.261 Base-Backbone interact. energy: -3.986 local terms energy: -227.078320 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -57.983 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -607.058192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.058192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.058192 (E_RNA) where: Base-Base interactions energy: -387.290 where: short stacking energy: -164.492 Base-Backbone interact. energy: 1.417 local terms energy: -221.184848 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -567.743648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.743648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.743648 (E_RNA) where: Base-Base interactions energy: -367.671 where: short stacking energy: -169.880 Base-Backbone interact. energy: 0.663 local terms energy: -200.735869 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -513.019585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.019585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.019585 (E_RNA) where: Base-Base interactions energy: -315.991 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.087 local terms energy: -196.941762 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -452.385318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.385318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.385318 (E_RNA) where: Base-Base interactions energy: -272.728 where: short stacking energy: -126.517 Base-Backbone interact. energy: -0.616 local terms energy: -179.041993 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -323.086420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.086420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.086420 (E_RNA) where: Base-Base interactions energy: -187.175 where: short stacking energy: -114.688 Base-Backbone interact. energy: 2.916 local terms energy: -138.827179 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -14.007 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -249.466122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.466122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.466122 (E_RNA) where: Base-Base interactions energy: -111.383 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.682 local terms energy: -137.401215 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -206.582579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.582579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.582579 (E_RNA) where: Base-Base interactions energy: -56.734 where: short stacking energy: -56.581 Base-Backbone interact. energy: 0.362 local terms energy: -150.210920 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -195.533975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.533975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.533975 (E_RNA) where: Base-Base interactions energy: -51.105 where: short stacking energy: -44.784 Base-Backbone interact. energy: -0.567 local terms energy: -143.861289 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -684.080991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.080991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.080991 (E_RNA) where: Base-Base interactions energy: -453.008 where: short stacking energy: -178.741 Base-Backbone interact. energy: -2.942 local terms energy: -228.131364 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -57.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -685.150376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.150376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.150376 (E_RNA) where: Base-Base interactions energy: -463.357 where: short stacking energy: -197.875 Base-Backbone interact. energy: -2.267 local terms energy: -219.526686 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -56.329 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: 32 Temperature: 1.000000 Total energy: -607.402289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.402289 (E_RNA) where: Base-Base interactions energy: -388.333 where: short stacking energy: -180.455 Base-Backbone interact. energy: -1.085 local terms energy: -217.984211 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -57.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -556.778136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.778136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778136 (E_RNA) where: Base-Base interactions energy: -357.427 where: short stacking energy: -182.391 Base-Backbone interact. energy: -0.912 local terms energy: -198.438598 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -537.776203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.776203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.776203 (E_RNA) where: Base-Base interactions energy: -315.945 where: short stacking energy: -156.542 Base-Backbone interact. energy: -1.061 local terms energy: -220.771010 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -457.058234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.058234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.058234 (E_RNA) where: Base-Base interactions energy: -262.696 where: short stacking energy: -118.301 Base-Backbone interact. energy: 0.318 local terms energy: -194.679668 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -29.318 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: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -279.946983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.946983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.946983 (E_RNA) where: Base-Base interactions energy: -137.215 where: short stacking energy: -78.340 Base-Backbone interact. energy: -0.098 local terms energy: -142.634224 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -230.510691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.510691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.510691 (E_RNA) where: Base-Base interactions energy: -76.211 where: short stacking energy: -66.715 Base-Backbone interact. energy: 0.029 local terms energy: -154.329371 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -189.340276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.340276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.340276 (E_RNA) where: Base-Base interactions energy: -65.609 where: short stacking energy: -42.035 Base-Backbone interact. energy: -0.899 local terms energy: -122.832527 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: 4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -188.400887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.400887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.400887 (E_RNA) where: Base-Base interactions energy: -65.136 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.122 local terms energy: -123.143406 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -705.527029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.527029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.527029 (E_RNA) where: Base-Base interactions energy: -478.463 where: short stacking energy: -186.525 Base-Backbone interact. energy: -1.341 local terms energy: -225.722636 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -710.357134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.357134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.357134 (E_RNA) where: Base-Base interactions energy: -481.986 where: short stacking energy: -207.490 Base-Backbone interact. energy: -0.520 local terms energy: -227.851191 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -602.290397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.290397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.290397 (E_RNA) where: Base-Base interactions energy: -376.832 where: short stacking energy: -176.639 Base-Backbone interact. energy: -0.639 local terms energy: -224.819531 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -568.887136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887136 (E_RNA) where: Base-Base interactions energy: -353.781 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.547 local terms energy: -214.558719 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -513.663560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.663560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.663560 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -134.985 Base-Backbone interact. energy: -0.666 local terms energy: -211.068898 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -46.954 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -462.092185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.092185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.092185 (E_RNA) where: Base-Base interactions energy: -277.074 where: short stacking energy: -130.590 Base-Backbone interact. energy: 0.376 local terms energy: -185.394127 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -254.932205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.932205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.932205 (E_RNA) where: Base-Base interactions energy: -119.498 where: short stacking energy: -75.885 Base-Backbone interact. energy: -1.140 local terms energy: -134.293768 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -235.406697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.406697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.406697 (E_RNA) where: Base-Base interactions energy: -89.139 where: short stacking energy: -63.313 Base-Backbone interact. energy: 0.802 local terms energy: -147.069683 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -220.045933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.045933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.045933 (E_RNA) where: Base-Base interactions energy: -90.372 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.627 local terms energy: -129.047044 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: 0.515 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -193.370387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.370387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.370387 (E_RNA) where: Base-Base interactions energy: -83.185 where: short stacking energy: -45.627 Base-Backbone interact. energy: -3.429 local terms energy: -106.755714 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: 18.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -715.963690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.963690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.963690 (E_RNA) where: Base-Base interactions energy: -484.519 where: short stacking energy: -206.435 Base-Backbone interact. energy: -2.298 local terms energy: -229.147062 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -65.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -704.605276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.605276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.605276 (E_RNA) where: Base-Base interactions energy: -479.713 where: short stacking energy: -203.483 Base-Backbone interact. energy: 0.138 local terms energy: -225.031068 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -63.906 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: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -617.453298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.453298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.453298 (E_RNA) where: Base-Base interactions energy: -386.957 where: short stacking energy: -170.827 Base-Backbone interact. energy: -1.246 local terms energy: -229.250510 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -576.088589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088589 (E_RNA) where: Base-Base interactions energy: -367.939 where: short stacking energy: -157.676 Base-Backbone interact. energy: 1.397 local terms energy: -209.546795 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -499.013657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.013657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.013657 (E_RNA) where: Base-Base interactions energy: -307.540 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.274 local terms energy: -191.200287 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -436.605629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.605629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.605629 (E_RNA) where: Base-Base interactions energy: -262.811 where: short stacking energy: -133.959 Base-Backbone interact. energy: -0.566 local terms energy: -173.228725 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -304.225022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.225022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.225022 (E_RNA) where: Base-Base interactions energy: -152.992 where: short stacking energy: -64.753 Base-Backbone interact. energy: -0.544 local terms energy: -150.689145 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -268.760903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.760903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.760903 (E_RNA) where: Base-Base interactions energy: -122.656 where: short stacking energy: -80.510 Base-Backbone interact. energy: 2.021 local terms energy: -148.126367 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -13.509 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: 34 Temperature: 1.300000 Total energy: -225.836966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.836966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.836966 (E_RNA) where: Base-Base interactions energy: -78.900 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.763 local terms energy: -146.174315 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -0.481 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -185.385288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.385288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.385288 (E_RNA) where: Base-Base interactions energy: -79.065 where: short stacking energy: -51.606 Base-Backbone interact. energy: -0.904 local terms energy: -105.416364 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: 4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -702.823078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.823078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.823078 (E_RNA) where: Base-Base interactions energy: -473.382 where: short stacking energy: -185.662 Base-Backbone interact. energy: -2.159 local terms energy: -227.281230 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -56.313 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: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -695.152226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.152226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.152226 (E_RNA) where: Base-Base interactions energy: -463.697 where: short stacking energy: -188.167 Base-Backbone interact. energy: 0.181 local terms energy: -231.636547 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -594.952754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.952754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952754 (E_RNA) where: Base-Base interactions energy: -387.546 where: short stacking energy: -168.535 Base-Backbone interact. energy: -1.253 local terms energy: -206.153460 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -52.477 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -543.498499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.498499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498499 (E_RNA) where: Base-Base interactions energy: -340.118 where: short stacking energy: -148.598 Base-Backbone interact. energy: -1.477 local terms energy: -201.903434 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -542.248504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.248504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.248504 (E_RNA) where: Base-Base interactions energy: -336.742 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.347 local terms energy: -205.160391 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -43.721 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -467.549560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.549560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.549560 (E_RNA) where: Base-Base interactions energy: -295.832 where: short stacking energy: -128.032 Base-Backbone interact. energy: 0.766 local terms energy: -172.483640 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -312.164873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.164873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.164873 (E_RNA) where: Base-Base interactions energy: -152.122 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.459 local terms energy: -159.584363 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -225.890024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.890024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.890024 (E_RNA) where: Base-Base interactions energy: -103.190 where: short stacking energy: -49.127 Base-Backbone interact. energy: 0.546 local terms energy: -123.246172 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: 8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -250.398961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.398961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.398961 (E_RNA) where: Base-Base interactions energy: -113.202 where: short stacking energy: -53.725 Base-Backbone interact. energy: -1.501 local terms energy: -135.696027 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: 2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -191.978155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.978155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.978155 (E_RNA) where: Base-Base interactions energy: -79.531 where: short stacking energy: -58.313 Base-Backbone interact. energy: 1.103 local terms energy: -113.550383 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -15.615 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -727.714179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.714179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.714179 (E_RNA) where: Base-Base interactions energy: -484.254 where: short stacking energy: -181.652 Base-Backbone interact. energy: -2.584 local terms energy: -240.876438 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -57.615 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -679.132814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.132814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.132814 (E_RNA) where: Base-Base interactions energy: -468.118 where: short stacking energy: -192.114 Base-Backbone interact. energy: -1.145 local terms energy: -209.870016 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -51.652 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -605.433597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.433597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.433597 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.611 local terms energy: -199.396584 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -577.374559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.374559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.374559 (E_RNA) where: Base-Base interactions energy: -352.888 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.631 local terms energy: -223.855481 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -480.497582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.497582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.497582 (E_RNA) where: Base-Base interactions energy: -285.137 where: short stacking energy: -127.054 Base-Backbone interact. energy: -2.287 local terms energy: -193.074070 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -32.480 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -431.457904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.457904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.457904 (E_RNA) where: Base-Base interactions energy: -257.459 where: short stacking energy: -115.689 Base-Backbone interact. energy: 0.123 local terms energy: -174.121805 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -395.399754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.399754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.399754 (E_RNA) where: Base-Base interactions energy: -225.216 where: short stacking energy: -100.549 Base-Backbone interact. energy: -3.723 local terms energy: -166.461215 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -21.069 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -222.528049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.528049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.528049 (E_RNA) where: Base-Base interactions energy: -77.138 where: short stacking energy: -64.452 Base-Backbone interact. energy: -0.771 local terms energy: -144.618394 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -224.846397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.846397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.846397 (E_RNA) where: Base-Base interactions energy: -93.539 where: short stacking energy: -52.925 Base-Backbone interact. energy: -1.135 local terms energy: -130.171748 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -3.309 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: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -188.023707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.023707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.023707 (E_RNA) where: Base-Base interactions energy: -52.717 where: short stacking energy: -42.992 Base-Backbone interact. energy: -0.592 local terms energy: -134.714745 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: 6.217 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: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -696.279569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.279569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.279569 (E_RNA) where: Base-Base interactions energy: -487.699 where: short stacking energy: -207.171 Base-Backbone interact. energy: -0.554 local terms energy: -208.026650 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -58.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -677.780159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.780159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.780159 (E_RNA) where: Base-Base interactions energy: -458.322 where: short stacking energy: -189.410 Base-Backbone interact. energy: 1.784 local terms energy: -221.241657 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -59.792 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -613.200369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.200369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.200369 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -164.547 Base-Backbone interact. energy: 1.345 local terms energy: -202.948872 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -564.796405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796405 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -166.479 Base-Backbone interact. energy: 0.141 local terms energy: -204.689468 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -54.386 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: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -484.777126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.777126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.777126 (E_RNA) where: Base-Base interactions energy: -311.105 where: short stacking energy: -142.859 Base-Backbone interact. energy: 0.789 local terms energy: -174.461498 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -422.668015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.668015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668015 (E_RNA) where: Base-Base interactions energy: -249.512 where: short stacking energy: -109.938 Base-Backbone interact. energy: -0.860 local terms energy: -172.295966 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -27.271 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -391.180451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.180451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.180451 (E_RNA) where: Base-Base interactions energy: -226.089 where: short stacking energy: -97.956 Base-Backbone interact. energy: -1.497 local terms energy: -163.594409 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -247.773602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.773602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.773602 (E_RNA) where: Base-Base interactions energy: -95.372 where: short stacking energy: -60.655 Base-Backbone interact. energy: -0.996 local terms energy: -151.405483 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -2.168 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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -214.769841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.769841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.769841 (E_RNA) where: Base-Base interactions energy: -88.137 where: short stacking energy: -79.978 Base-Backbone interact. energy: 0.228 local terms energy: -126.861054 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -193.625314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.625314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.625314 (E_RNA) where: Base-Base interactions energy: -46.385 where: short stacking energy: -43.131 Base-Backbone interact. energy: 3.705 local terms energy: -150.945183 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: 6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -705.499434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.499434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.499434 (E_RNA) where: Base-Base interactions energy: -466.327 where: short stacking energy: -184.373 Base-Backbone interact. energy: -0.919 local terms energy: -238.253416 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -686.883771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.883771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.883771 (E_RNA) where: Base-Base interactions energy: -466.627 where: short stacking energy: -193.545 Base-Backbone interact. energy: -0.704 local terms energy: -219.552627 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -57.961 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -625.415143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.415143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.415143 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -162.363 Base-Backbone interact. energy: -1.881 local terms energy: -205.909661 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.901 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: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -572.707362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707362 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.924 local terms energy: -211.981704 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -51.255 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -532.050837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.050837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.050837 (E_RNA) where: Base-Base interactions energy: -342.586 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.222 local terms energy: -189.243139 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -26.977 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -452.430969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.430969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.430969 (E_RNA) where: Base-Base interactions energy: -260.394 where: short stacking energy: -126.041 Base-Backbone interact. energy: 0.715 local terms energy: -192.752067 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -402.986085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.986085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.986085 (E_RNA) where: Base-Base interactions energy: -221.901 where: short stacking energy: -95.779 Base-Backbone interact. energy: 0.223 local terms energy: -181.308215 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -214.288381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.288381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.288381 (E_RNA) where: Base-Base interactions energy: -101.398 where: short stacking energy: -56.008 Base-Backbone interact. energy: -0.177 local terms energy: -112.713525 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: 6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -202.091539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.091539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.091539 (E_RNA) where: Base-Base interactions energy: -59.786 where: short stacking energy: -59.786 Base-Backbone interact. energy: 6.708 local terms energy: -149.013408 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -188.703710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.703710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.703710 (E_RNA) where: Base-Base interactions energy: -71.746 where: short stacking energy: -49.197 Base-Backbone interact. energy: 4.629 local terms energy: -121.586418 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: 3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -712.671474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.671474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.671474 (E_RNA) where: Base-Base interactions energy: -484.278 where: short stacking energy: -202.492 Base-Backbone interact. energy: -1.081 local terms energy: -227.312695 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -62.390 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -697.295334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.295334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.295334 (E_RNA) where: Base-Base interactions energy: -487.814 where: short stacking energy: -191.454 Base-Backbone interact. energy: 5.531 local terms energy: -215.012676 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -55.260 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -607.129503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.129503 (E_RNA) where: Base-Base interactions energy: -403.154 where: short stacking energy: -160.046 Base-Backbone interact. energy: 0.515 local terms energy: -204.490511 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -620.952784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.952784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.952784 (E_RNA) where: Base-Base interactions energy: -400.329 where: short stacking energy: -181.853 Base-Backbone interact. energy: -0.393 local terms energy: -220.230743 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -481.528427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.528427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.528427 (E_RNA) where: Base-Base interactions energy: -295.952 where: short stacking energy: -137.869 Base-Backbone interact. energy: -0.637 local terms energy: -184.939582 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -36.120 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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -440.768871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.768871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768871 (E_RNA) where: Base-Base interactions energy: -264.137 where: short stacking energy: -110.815 Base-Backbone interact. energy: -0.577 local terms energy: -176.054866 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -32.296 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -378.690741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.690741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.690741 (E_RNA) where: Base-Base interactions energy: -196.255 where: short stacking energy: -104.693 Base-Backbone interact. energy: 0.384 local terms energy: -182.820110 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -243.645187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.645187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.645187 (E_RNA) where: Base-Base interactions energy: -99.343 where: short stacking energy: -72.676 Base-Backbone interact. energy: 0.372 local terms energy: -144.673599 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -205.271903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.271903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.271903 (E_RNA) where: Base-Base interactions energy: -69.864 where: short stacking energy: -52.904 Base-Backbone interact. energy: -0.925 local terms energy: -134.483453 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: 6.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -185.133295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.133295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.133295 (E_RNA) where: Base-Base interactions energy: -55.410 where: short stacking energy: -39.878 Base-Backbone interact. energy: -1.093 local terms energy: -128.630221 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: 8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -705.237162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.237162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.237162 (E_RNA) where: Base-Base interactions energy: -482.711 where: short stacking energy: -202.338 Base-Backbone interact. energy: -1.930 local terms energy: -220.595829 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -62.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -695.765274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.765274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.765274 (E_RNA) where: Base-Base interactions energy: -473.621 where: short stacking energy: -195.494 Base-Backbone interact. energy: 0.323 local terms energy: -222.467360 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -598.540811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.540811 (E_RNA) where: Base-Base interactions energy: -376.291 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.915 local terms energy: -221.335013 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -593.364084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364084 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.527 local terms energy: -210.617196 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -477.108836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.108836 (E_RNA) where: Base-Base interactions energy: -296.352 where: short stacking energy: -146.370 Base-Backbone interact. energy: 1.545 local terms energy: -182.302364 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -38.865 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -449.617677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.617677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.617677 (E_RNA) where: Base-Base interactions energy: -269.161 where: short stacking energy: -137.159 Base-Backbone interact. energy: 0.082 local terms energy: -180.539212 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -237.036340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.036340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.036340 (E_RNA) where: Base-Base interactions energy: -73.722 where: short stacking energy: -60.172 Base-Backbone interact. energy: -2.714 local terms energy: -160.600019 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -360.424403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.424403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.424403 (E_RNA) where: Base-Base interactions energy: -192.875 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.314 local terms energy: -167.234519 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -203.034382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.034382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.034382 (E_RNA) where: Base-Base interactions energy: -79.236 where: short stacking energy: -55.620 Base-Backbone interact. energy: 2.014 local terms energy: -125.811952 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: 4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -177.835840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.835840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.835840 (E_RNA) where: Base-Base interactions energy: -73.501 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.370 local terms energy: -103.964147 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: 4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -693.349094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.349094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.349094 (E_RNA) where: Base-Base interactions energy: -483.576 where: short stacking energy: -192.521 Base-Backbone interact. energy: -0.990 local terms energy: -208.782984 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -673.883533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.883533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.883533 (E_RNA) where: Base-Base interactions energy: -452.215 where: short stacking energy: -179.986 Base-Backbone interact. energy: -2.899 local terms energy: -218.769688 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -589.900128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.900128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.900128 (E_RNA) where: Base-Base interactions energy: -369.778 where: short stacking energy: -148.207 Base-Backbone interact. energy: 0.244 local terms energy: -220.366151 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -578.168497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168497 (E_RNA) where: Base-Base interactions energy: -376.979 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.922 local terms energy: -200.267554 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -507.359786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.359786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.359786 (E_RNA) where: Base-Base interactions energy: -328.094 where: short stacking energy: -153.433 Base-Backbone interact. energy: 3.218 local terms energy: -182.483087 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -450.457993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.457993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.457993 (E_RNA) where: Base-Base interactions energy: -266.802 where: short stacking energy: -124.788 Base-Backbone interact. energy: -0.592 local terms energy: -183.064422 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -32.140 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: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -231.996919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.996919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.996919 (E_RNA) where: Base-Base interactions energy: -76.052 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.267 local terms energy: -155.677658 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -329.246967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.246967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.246967 (E_RNA) where: Base-Base interactions energy: -180.309 where: short stacking energy: -100.266 Base-Backbone interact. energy: 0.228 local terms energy: -149.166262 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -11.464 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -198.124920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.124920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.124920 (E_RNA) where: Base-Base interactions energy: -61.519 where: short stacking energy: -60.006 Base-Backbone interact. energy: -0.622 local terms energy: -135.984403 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -197.839220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.839220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.839220 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.730 local terms energy: -131.560594 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -703.020783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.020783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.020783 (E_RNA) where: Base-Base interactions energy: -480.996 where: short stacking energy: -196.301 Base-Backbone interact. energy: -1.274 local terms energy: -220.749965 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -59.738 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -685.220638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.220638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.220638 (E_RNA) where: Base-Base interactions energy: -468.448 where: short stacking energy: -206.371 Base-Backbone interact. energy: 0.394 local terms energy: -217.167228 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -595.206292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206292 (E_RNA) where: Base-Base interactions energy: -381.891 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.104 local terms energy: -213.211419 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -53.016 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: 42 Temperature: 1.050000 Total energy: -586.168339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.168339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168339 (E_RNA) where: Base-Base interactions energy: -404.179 where: short stacking energy: -159.409 Base-Backbone interact. energy: 3.888 local terms energy: -185.876708 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -534.767278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.767278 (E_RNA) where: Base-Base interactions energy: -366.177 where: short stacking energy: -152.834 Base-Backbone interact. energy: 1.048 local terms energy: -169.638170 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -458.109681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.109681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.109681 (E_RNA) where: Base-Base interactions energy: -269.871 where: short stacking energy: -119.396 Base-Backbone interact. energy: 0.143 local terms energy: -188.381561 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -38.031 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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -389.434790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.434790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.434790 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -109.826 Base-Backbone interact. energy: -1.010 local terms energy: -166.335898 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -25.410 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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -239.283763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.283763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.283763 (E_RNA) where: Base-Base interactions energy: -78.607 where: short stacking energy: -72.593 Base-Backbone interact. energy: 0.084 local terms energy: -160.760568 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -205.675686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.675686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.675686 (E_RNA) where: Base-Base interactions energy: -70.745 where: short stacking energy: -53.598 Base-Backbone interact. energy: 0.450 local terms energy: -135.380407 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: 5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -184.994692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.994692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.994692 (E_RNA) where: Base-Base interactions energy: -67.724 where: short stacking energy: -42.055 Base-Backbone interact. energy: 0.388 local terms energy: -117.659019 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: 8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -715.176983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.176983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.176983 (E_RNA) where: Base-Base interactions energy: -489.049 where: short stacking energy: -204.804 Base-Backbone interact. energy: -2.781 local terms energy: -223.347174 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -686.108925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.108925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.108925 (E_RNA) where: Base-Base interactions energy: -472.564 where: short stacking energy: -192.261 Base-Backbone interact. energy: -2.659 local terms energy: -210.885951 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -614.943768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.943768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.943768 (E_RNA) where: Base-Base interactions energy: -408.180 where: short stacking energy: -167.807 Base-Backbone interact. energy: 1.743 local terms energy: -208.507251 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -52.236 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -576.429574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.429574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429574 (E_RNA) where: Base-Base interactions energy: -385.353 where: short stacking energy: -161.544 Base-Backbone interact. energy: -1.687 local terms energy: -189.389776 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -528.579841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.579841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.579841 (E_RNA) where: Base-Base interactions energy: -338.999 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.533 local terms energy: -189.048045 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -455.265438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.265438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.265438 (E_RNA) where: Base-Base interactions energy: -284.348 where: short stacking energy: -139.374 Base-Backbone interact. energy: 0.178 local terms energy: -171.095366 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -355.389922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.389922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.389922 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -90.448 Base-Backbone interact. energy: -1.519 local terms energy: -133.918946 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -218.950561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.950561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.950561 (E_RNA) where: Base-Base interactions energy: -82.122 where: short stacking energy: -63.550 Base-Backbone interact. energy: -1.495 local terms energy: -135.333989 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -214.842668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.842668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.842668 (E_RNA) where: Base-Base interactions energy: -93.784 where: short stacking energy: -53.228 Base-Backbone interact. energy: -0.099 local terms energy: -120.959360 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: 10.340 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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -212.615205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.615205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.615205 (E_RNA) where: Base-Base interactions energy: -80.766 where: short stacking energy: -57.425 Base-Backbone interact. energy: -0.897 local terms energy: -130.952271 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -690.322474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.322474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.322474 (E_RNA) where: Base-Base interactions energy: -475.482 where: short stacking energy: -187.600 Base-Backbone interact. energy: -0.335 local terms energy: -214.505289 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -669.928868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.928868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.928868 (E_RNA) where: Base-Base interactions energy: -448.473 where: short stacking energy: -195.729 Base-Backbone interact. energy: -1.205 local terms energy: -220.250029 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -634.260234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.260234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.260234 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -164.390 Base-Backbone interact. energy: -1.537 local terms energy: -212.330265 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -49.686 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: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -575.756279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.756279 (E_RNA) where: Base-Base interactions energy: -379.346 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.577 local terms energy: -195.832784 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -542.178234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.178234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.178234 (E_RNA) where: Base-Base interactions energy: -344.502 where: short stacking energy: -153.045 Base-Backbone interact. energy: -1.263 local terms energy: -196.414025 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -28.285 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -470.803657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.803657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.803657 (E_RNA) where: Base-Base interactions energy: -289.793 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.015 local terms energy: -180.995090 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -374.498133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.498133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.498133 (E_RNA) where: Base-Base interactions energy: -192.896 where: short stacking energy: -113.160 Base-Backbone interact. energy: 1.337 local terms energy: -182.939186 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -25.947 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -209.485668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.485668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.485668 (E_RNA) where: Base-Base interactions energy: -65.708 where: short stacking energy: -63.961 Base-Backbone interact. energy: -0.319 local terms energy: -143.459245 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -194.393765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.393765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.393765 (E_RNA) where: Base-Base interactions energy: -67.519 where: short stacking energy: -57.873 Base-Backbone interact. energy: -0.463 local terms energy: -126.412411 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: 7.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -204.030472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.030472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.030472 (E_RNA) where: Base-Base interactions energy: -87.453 where: short stacking energy: -57.151 Base-Backbone interact. energy: -1.001 local terms energy: -115.576913 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -2.213 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: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -711.860151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.860151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.860151 (E_RNA) where: Base-Base interactions energy: -474.008 where: short stacking energy: -204.038 Base-Backbone interact. energy: -0.678 local terms energy: -237.174261 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -709.348380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.348380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.348380 (E_RNA) where: Base-Base interactions energy: -489.501 where: short stacking energy: -198.974 Base-Backbone interact. energy: -2.380 local terms energy: -217.467564 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -65.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -596.195472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.195472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.195472 (E_RNA) where: Base-Base interactions energy: -391.660 where: short stacking energy: -178.496 Base-Backbone interact. energy: -1.998 local terms energy: -202.537490 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -564.360564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.360564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.360564 (E_RNA) where: Base-Base interactions energy: -371.968 where: short stacking energy: -150.989 Base-Backbone interact. energy: -1.134 local terms energy: -191.257703 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -43.178 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -520.971693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.971693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.971693 (E_RNA) where: Base-Base interactions energy: -324.022 where: short stacking energy: -136.146 Base-Backbone interact. energy: -0.014 local terms energy: -196.935627 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -464.012738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.012738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.012738 (E_RNA) where: Base-Base interactions energy: -290.729 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.510 local terms energy: -172.773921 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -368.058609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.058609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.058609 (E_RNA) where: Base-Base interactions energy: -195.440 where: short stacking energy: -89.066 Base-Backbone interact. energy: -1.213 local terms energy: -171.406236 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -199.446257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.446257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.446257 (E_RNA) where: Base-Base interactions energy: -74.629 where: short stacking energy: -50.689 Base-Backbone interact. energy: -2.749 local terms energy: -122.067799 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: 7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -204.589015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.589015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.589015 (E_RNA) where: Base-Base interactions energy: -68.564 where: short stacking energy: -43.048 Base-Backbone interact. energy: -1.080 local terms energy: -134.944891 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.046 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: 45 Temperature: 1.350000 Total energy: -176.313511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.313511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.313511 (E_RNA) where: Base-Base interactions energy: -67.705 where: short stacking energy: -43.430 Base-Backbone interact. energy: -1.754 local terms energy: -106.853832 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: 14.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -725.551764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.551764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.551764 (E_RNA) where: Base-Base interactions energy: -492.821 where: short stacking energy: -207.846 Base-Backbone interact. energy: -0.760 local terms energy: -231.970291 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -62.644 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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -707.902683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.902683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.902683 (E_RNA) where: Base-Base interactions energy: -478.860 where: short stacking energy: -194.842 Base-Backbone interact. energy: -3.881 local terms energy: -225.160965 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -63.252 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -556.610572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.610572 (E_RNA) where: Base-Base interactions energy: -362.462 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.568 local terms energy: -193.580774 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -566.493619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493619 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -149.330 Base-Backbone interact. energy: 2.548 local terms energy: -205.925082 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -527.401556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.401556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.401556 (E_RNA) where: Base-Base interactions energy: -338.775 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.888 local terms energy: -187.737920 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -34.658 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -456.098968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.098968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.098968 (E_RNA) where: Base-Base interactions energy: -274.441 where: short stacking energy: -126.609 Base-Backbone interact. energy: -1.291 local terms energy: -180.367030 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -375.513133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.513133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.513133 (E_RNA) where: Base-Base interactions energy: -211.490 where: short stacking energy: -103.829 Base-Backbone interact. energy: -1.009 local terms energy: -163.013939 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -14.470 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -205.666613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.666613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.666613 (E_RNA) where: Base-Base interactions energy: -72.215 where: short stacking energy: -59.346 Base-Backbone interact. energy: -1.114 local terms energy: -132.338224 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -192.417022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.417022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.417022 (E_RNA) where: Base-Base interactions energy: -67.622 where: short stacking energy: -46.600 Base-Backbone interact. energy: -0.262 local terms energy: -124.532939 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: 4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -194.617779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.617779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.617779 (E_RNA) where: Base-Base interactions energy: -62.191 where: short stacking energy: -54.784 Base-Backbone interact. energy: 1.582 local terms energy: -134.009637 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: 3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -732.603633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.603633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.603633 (E_RNA) where: Base-Base interactions energy: -502.077 where: short stacking energy: -214.307 Base-Backbone interact. energy: -1.018 local terms energy: -229.508753 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -62.605 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: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -694.490008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.490008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.490008 (E_RNA) where: Base-Base interactions energy: -478.851 where: short stacking energy: -192.276 Base-Backbone interact. energy: -1.296 local terms energy: -214.343143 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -568.622196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.622196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622196 (E_RNA) where: Base-Base interactions energy: -355.656 where: short stacking energy: -163.120 Base-Backbone interact. energy: -1.109 local terms energy: -211.857350 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -28.467 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -581.724860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.724860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.724860 (E_RNA) where: Base-Base interactions energy: -369.248 where: short stacking energy: -138.902 Base-Backbone interact. energy: -1.242 local terms energy: -211.234992 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -528.435387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.435387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.435387 (E_RNA) where: Base-Base interactions energy: -323.196 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.867 local terms energy: -204.371759 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -457.316632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.316632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.316632 (E_RNA) where: Base-Base interactions energy: -270.042 where: short stacking energy: -136.661 Base-Backbone interact. energy: -1.293 local terms energy: -185.981395 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -38.461 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -348.778259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.778259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.778259 (E_RNA) where: Base-Base interactions energy: -184.808 where: short stacking energy: -103.849 Base-Backbone interact. energy: 0.680 local terms energy: -164.650987 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -12.341 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: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -214.478036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.478036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.478036 (E_RNA) where: Base-Base interactions energy: -82.839 where: short stacking energy: -41.637 Base-Backbone interact. energy: -1.208 local terms energy: -130.431440 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: 9.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -218.429712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.429712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.429712 (E_RNA) where: Base-Base interactions energy: -84.673 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.841 local terms energy: -132.916013 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: 11.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -190.797194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.797194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.797194 (E_RNA) where: Base-Base interactions energy: -55.497 where: short stacking energy: -54.451 Base-Backbone interact. energy: 0.603 local terms energy: -135.903096 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: 5.148 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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -741.454648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.454648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.454648 (E_RNA) where: Base-Base interactions energy: -508.101 where: short stacking energy: -200.787 Base-Backbone interact. energy: -1.004 local terms energy: -232.349898 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -60.691 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: 48 Temperature: 0.950000 Total energy: -671.392506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.392506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.392506 (E_RNA) where: Base-Base interactions energy: -450.789 where: short stacking energy: -183.337 Base-Backbone interact. energy: -3.586 local terms energy: -217.016812 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -57.786 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: 48 Temperature: 1.000000 Total energy: -600.060178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.060178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060178 (E_RNA) where: Base-Base interactions energy: -373.792 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.338 local terms energy: -225.930310 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -557.564367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.564367 (E_RNA) where: Base-Base interactions energy: -340.766 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.584 local terms energy: -216.214280 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -529.095197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.095197 (E_RNA) where: Base-Base interactions energy: -327.208 where: short stacking energy: -146.339 Base-Backbone interact. energy: -1.313 local terms energy: -200.574261 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -453.531286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.531286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.531286 (E_RNA) where: Base-Base interactions energy: -280.616 where: short stacking energy: -135.784 Base-Backbone interact. energy: 1.086 local terms energy: -174.000536 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -34.465 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -270.912671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.912671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.912671 (E_RNA) where: Base-Base interactions energy: -119.493 where: short stacking energy: -74.086 Base-Backbone interact. energy: -0.568 local terms energy: -150.850994 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -346.218424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.218424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.218424 (E_RNA) where: Base-Base interactions energy: -188.960 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.748 local terms energy: -156.511053 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -222.808986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.808986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.808986 (E_RNA) where: Base-Base interactions energy: -70.619 where: short stacking energy: -53.496 Base-Backbone interact. energy: -0.927 local terms energy: -151.262698 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: 4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -177.857983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.857983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.857983 (E_RNA) where: Base-Base interactions energy: -52.250 where: short stacking energy: -32.528 Base-Backbone interact. energy: 1.548 local terms energy: -127.155483 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: 17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -736.384188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.384188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.384188 (E_RNA) where: Base-Base interactions energy: -513.072 where: short stacking energy: -212.211 Base-Backbone interact. energy: 1.753 local terms energy: -225.064458 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -62.792 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: 49 Temperature: 0.950000 Total energy: -680.631873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.631873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.631873 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -194.134 Base-Backbone interact. energy: -3.462 local terms energy: -229.056430 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -578.304639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304639 (E_RNA) where: Base-Base interactions energy: -363.134 where: short stacking energy: -153.330 Base-Backbone interact. energy: -2.419 local terms energy: -212.751571 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -551.830865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.830865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.830865 (E_RNA) where: Base-Base interactions energy: -347.258 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.929 local terms energy: -203.644223 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -45.913 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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -528.263442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.263442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.263442 (E_RNA) where: Base-Base interactions energy: -331.488 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.752 local terms energy: -196.023169 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -449.920800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.920800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.920800 (E_RNA) where: Base-Base interactions energy: -268.684 where: short stacking energy: -118.271 Base-Backbone interact. energy: -2.279 local terms energy: -178.957161 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -22.974 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -298.738079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.738079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.738079 (E_RNA) where: Base-Base interactions energy: -138.374 where: short stacking energy: -102.246 Base-Backbone interact. energy: 2.224 local terms energy: -162.587671 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -24.387 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: 49 Temperature: 1.250000 Total energy: -219.992386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.992386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.992386 (E_RNA) where: Base-Base interactions energy: -57.875 where: short stacking energy: -49.254 Base-Backbone interact. energy: 1.622 local terms energy: -163.739814 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -270.720701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.720701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.720701 (E_RNA) where: Base-Base interactions energy: -139.348 where: short stacking energy: -77.415 Base-Backbone interact. energy: 1.202 local terms energy: -132.574718 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -18.301 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -184.469739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.469739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.469739 (E_RNA) where: Base-Base interactions energy: -60.082 where: short stacking energy: -42.449 Base-Backbone interact. energy: 0.430 local terms energy: -124.817212 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: 11.170 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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -736.489017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.489017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.489017 (E_RNA) where: Base-Base interactions energy: -500.491 where: short stacking energy: -197.274 Base-Backbone interact. energy: 0.803 local terms energy: -236.800690 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -65.397 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: 50 Temperature: 0.950000 Total energy: -688.704796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.704796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.704796 (E_RNA) where: Base-Base interactions energy: -460.876 where: short stacking energy: -198.907 Base-Backbone interact. energy: -2.658 local terms energy: -225.171068 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -59.233 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: 50 Temperature: 1.000000 Total energy: -594.194880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.194880 (E_RNA) where: Base-Base interactions energy: -364.649 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.484 local terms energy: -229.062165 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -567.918001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.918001 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -166.745 Base-Backbone interact. energy: 2.717 local terms energy: -208.860687 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -41.464 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -537.619161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.619161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.619161 (E_RNA) where: Base-Base interactions energy: -344.653 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.279 local terms energy: -192.686756 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -26.850 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -430.991175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.991175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.991175 (E_RNA) where: Base-Base interactions energy: -237.481 where: short stacking energy: -116.704 Base-Backbone interact. energy: -0.768 local terms energy: -192.742582 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -33.408 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -250.500561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.500561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.500561 (E_RNA) where: Base-Base interactions energy: -92.274 where: short stacking energy: -77.493 Base-Backbone interact. energy: -1.562 local terms energy: -156.663842 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -8.646 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -246.938216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.938216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.938216 (E_RNA) where: Base-Base interactions energy: -98.809 where: short stacking energy: -85.165 Base-Backbone interact. energy: -2.040 local terms energy: -146.088624 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -207.644908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.644908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.644908 (E_RNA) where: Base-Base interactions energy: -54.496 where: short stacking energy: -47.770 Base-Backbone interact. energy: 0.677 local terms energy: -153.826349 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -220.001197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.001197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.001197 (E_RNA) where: Base-Base interactions energy: -80.119 where: short stacking energy: -47.762 Base-Backbone interact. energy: 0.868 local terms energy: -140.750032 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: 4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -754.134376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.134376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.134376 (E_RNA) where: Base-Base interactions energy: -514.159 where: short stacking energy: -208.052 Base-Backbone interact. energy: 0.174 local terms energy: -240.148560 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -67.371 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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -665.649617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.649617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.649617 (E_RNA) where: Base-Base interactions energy: -434.717 where: short stacking energy: -177.818 Base-Backbone interact. energy: -0.636 local terms energy: -230.296900 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -55.170 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: 51 Temperature: 1.000000 Total energy: -614.817787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.817787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.817787 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -176.379 Base-Backbone interact. energy: -3.640 local terms energy: -215.849134 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -530.450117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.450117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.450117 (E_RNA) where: Base-Base interactions energy: -337.293 where: short stacking energy: -166.085 Base-Backbone interact. energy: 0.276 local terms energy: -193.432721 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -508.220327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.220327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.220327 (E_RNA) where: Base-Base interactions energy: -319.866 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.349 local terms energy: -188.004839 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -466.887484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.887484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.887484 (E_RNA) where: Base-Base interactions energy: -291.547 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.427 local terms energy: -174.913809 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -35.565 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -216.214755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.214755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.214755 (E_RNA) where: Base-Base interactions energy: -78.103 where: short stacking energy: -64.522 Base-Backbone interact. energy: -2.187 local terms energy: -135.924694 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -216.443572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.443572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.443572 (E_RNA) where: Base-Base interactions energy: -65.460 where: short stacking energy: -53.751 Base-Backbone interact. energy: -0.331 local terms energy: -150.652392 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -206.846560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.846560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.846560 (E_RNA) where: Base-Base interactions energy: -72.662 where: short stacking energy: -57.715 Base-Backbone interact. energy: -1.145 local terms energy: -133.039608 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -225.245655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.245655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.245655 (E_RNA) where: Base-Base interactions energy: -96.491 where: short stacking energy: -53.768 Base-Backbone interact. energy: -1.455 local terms energy: -127.299366 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -16.776 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: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -739.788887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.788887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.788887 (E_RNA) where: Base-Base interactions energy: -511.614 where: short stacking energy: -199.761 Base-Backbone interact. energy: -0.641 local terms energy: -227.534626 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -62.861 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -684.857057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.857057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.857057 (E_RNA) where: Base-Base interactions energy: -464.387 where: short stacking energy: -186.103 Base-Backbone interact. energy: -2.313 local terms energy: -218.156628 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -64.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -581.942147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.942147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.942147 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -165.512 Base-Backbone interact. energy: -2.442 local terms energy: -205.362389 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -29.145 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -601.738341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.738341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738341 (E_RNA) where: Base-Base interactions energy: -387.558 where: short stacking energy: -159.169 Base-Backbone interact. energy: -2.691 local terms energy: -211.489949 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -52.887 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: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -543.128948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.128948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.128948 (E_RNA) where: Base-Base interactions energy: -343.018 where: short stacking energy: -149.121 Base-Backbone interact. energy: 0.125 local terms energy: -200.236062 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -435.724953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.724953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.724953 (E_RNA) where: Base-Base interactions energy: -258.526 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.493 local terms energy: -176.706240 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.542 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -260.479987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.479987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.479987 (E_RNA) where: Base-Base interactions energy: -104.814 where: short stacking energy: -46.953 Base-Backbone interact. energy: -0.770 local terms energy: -154.896686 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: 2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -218.989801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.989801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.989801 (E_RNA) where: Base-Base interactions energy: -80.800 where: short stacking energy: -63.201 Base-Backbone interact. energy: -1.104 local terms energy: -137.085769 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -225.099753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.099753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.099753 (E_RNA) where: Base-Base interactions energy: -83.555 where: short stacking energy: -70.750 Base-Backbone interact. energy: -1.003 local terms energy: -140.541909 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -190.447278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.447278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.447278 (E_RNA) where: Base-Base interactions energy: -73.497 where: short stacking energy: -62.290 Base-Backbone interact. energy: -0.338 local terms energy: -116.612687 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -15.001 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: 53 Temperature: 0.900000 Total energy: -745.481352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.481352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.481352 (E_RNA) where: Base-Base interactions energy: -505.912 where: short stacking energy: -210.753 Base-Backbone interact. energy: -1.866 local terms energy: -237.703139 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -674.729993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.729993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.729993 (E_RNA) where: Base-Base interactions energy: -443.239 where: short stacking energy: -184.845 Base-Backbone interact. energy: -1.134 local terms energy: -230.357257 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -55.653 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -572.773888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.773888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.773888 (E_RNA) where: Base-Base interactions energy: -365.650 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.244 local terms energy: -206.879332 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -551.954061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.954061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.954061 (E_RNA) where: Base-Base interactions energy: -341.259 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.655 local terms energy: -210.039368 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -39.613 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -579.342271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342271 (E_RNA) where: Base-Base interactions energy: -367.673 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.925 local terms energy: -210.744422 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -452.750792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.750792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.750792 (E_RNA) where: Base-Base interactions energy: -284.234 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.492 local terms energy: -168.024818 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -24.357 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: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -305.569490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.569490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.569490 (E_RNA) where: Base-Base interactions energy: -147.573 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.212 local terms energy: -157.784341 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -15.829 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: 53 Temperature: 1.250000 Total energy: -215.436825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.436825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.436825 (E_RNA) where: Base-Base interactions energy: -78.836 where: short stacking energy: -54.980 Base-Backbone interact. energy: -0.109 local terms energy: -136.491963 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -25.922 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -206.554618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.554618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.554618 (E_RNA) where: Base-Base interactions energy: -82.289 where: short stacking energy: -60.420 Base-Backbone interact. energy: -0.989 local terms energy: -123.277001 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: 4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -186.479630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.479630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.479630 (E_RNA) where: Base-Base interactions energy: -52.561 where: short stacking energy: -38.868 Base-Backbone interact. energy: -1.678 local terms energy: -132.240166 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: 2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -764.861912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.861912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.861912 (E_RNA) where: Base-Base interactions energy: -532.570 where: short stacking energy: -207.863 Base-Backbone interact. energy: -2.655 local terms energy: -229.637355 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -706.516582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.516582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.516582 (E_RNA) where: Base-Base interactions energy: -467.172 where: short stacking energy: -186.313 Base-Backbone interact. energy: -1.348 local terms energy: -237.997183 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -553.039467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.039467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039467 (E_RNA) where: Base-Base interactions energy: -342.408 where: short stacking energy: -168.371 Base-Backbone interact. energy: -1.194 local terms energy: -209.437791 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -542.125124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.125124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.125124 (E_RNA) where: Base-Base interactions energy: -351.964 where: short stacking energy: -159.018 Base-Backbone interact. energy: -1.795 local terms energy: -188.366251 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -42.530 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -552.398474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.398474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398474 (E_RNA) where: Base-Base interactions energy: -360.220 where: short stacking energy: -154.982 Base-Backbone interact. energy: -1.008 local terms energy: -191.170558 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -41.602 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -460.919282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.919282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.919282 (E_RNA) where: Base-Base interactions energy: -277.361 where: short stacking energy: -136.739 Base-Backbone interact. energy: 1.601 local terms energy: -185.159270 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -35.566 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -288.928071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.928071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.928071 (E_RNA) where: Base-Base interactions energy: -152.692 where: short stacking energy: -76.797 Base-Backbone interact. energy: 1.616 local terms energy: -137.852083 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -268.076433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.076433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.076433 (E_RNA) where: Base-Base interactions energy: -123.223 where: short stacking energy: -69.034 Base-Backbone interact. energy: 0.121 local terms energy: -144.974094 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -23.253 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: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -197.553115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.553115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.553115 (E_RNA) where: Base-Base interactions energy: -63.652 where: short stacking energy: -50.390 Base-Backbone interact. energy: -0.781 local terms energy: -133.120180 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: 0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -210.421792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.421792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.421792 (E_RNA) where: Base-Base interactions energy: -84.216 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.326 local terms energy: -125.879313 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -743.426692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.426692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.426692 (E_RNA) where: Base-Base interactions energy: -498.726 where: short stacking energy: -204.355 Base-Backbone interact. energy: -0.753 local terms energy: -243.947727 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -67.140 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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -685.986859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.986859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.986859 (E_RNA) where: Base-Base interactions energy: -470.893 where: short stacking energy: -189.833 Base-Backbone interact. energy: -1.641 local terms energy: -213.452804 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -556.778737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.778737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778737 (E_RNA) where: Base-Base interactions energy: -365.328 where: short stacking energy: -175.224 Base-Backbone interact. energy: 0.695 local terms energy: -192.146586 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -587.491902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491902 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -153.214 Base-Backbone interact. energy: -2.259 local terms energy: -211.667341 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -31.020 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -569.946204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946204 (E_RNA) where: Base-Base interactions energy: -367.730 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.390 local terms energy: -201.826143 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -38.974 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: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -467.264036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.264036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.264036 (E_RNA) where: Base-Base interactions energy: -285.719 where: short stacking energy: -127.313 Base-Backbone interact. energy: 1.447 local terms energy: -182.992037 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -291.966470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.966470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.966470 (E_RNA) where: Base-Base interactions energy: -133.453 where: short stacking energy: -89.297 Base-Backbone interact. energy: -0.386 local terms energy: -158.127634 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -222.713361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.713361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.713361 (E_RNA) where: Base-Base interactions energy: -83.005 where: short stacking energy: -65.545 Base-Backbone interact. energy: 2.774 local terms energy: -142.481939 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -253.151598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.151598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.151598 (E_RNA) where: Base-Base interactions energy: -116.184 where: short stacking energy: -52.924 Base-Backbone interact. energy: 2.662 local terms energy: -139.630164 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: 5.208 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: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -173.317020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.317020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.317020 (E_RNA) where: Base-Base interactions energy: -46.328 where: short stacking energy: -39.167 Base-Backbone interact. energy: 0.697 local terms energy: -127.685885 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: 9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -740.035756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.035756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.035756 (E_RNA) where: Base-Base interactions energy: -510.931 where: short stacking energy: -213.505 Base-Backbone interact. energy: -1.221 local terms energy: -227.883403 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -715.544502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.544502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.544502 (E_RNA) where: Base-Base interactions energy: -479.721 where: short stacking energy: -194.712 Base-Backbone interact. energy: 1.498 local terms energy: -237.322313 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -603.337107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.337107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.337107 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -150.563 Base-Backbone interact. energy: -1.133 local terms energy: -195.800378 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -555.844370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.844370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.844370 (E_RNA) where: Base-Base interactions energy: -339.806 where: short stacking energy: -161.036 Base-Backbone interact. energy: 0.182 local terms energy: -216.220599 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -625.125855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.125855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.125855 (E_RNA) where: Base-Base interactions energy: -418.927 where: short stacking energy: -191.374 Base-Backbone interact. energy: -0.299 local terms energy: -205.899921 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -57.697 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -438.431720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.431720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.431720 (E_RNA) where: Base-Base interactions energy: -253.961 where: short stacking energy: -112.576 Base-Backbone interact. energy: -1.402 local terms energy: -183.068312 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -26.244 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -276.235217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.235217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.235217 (E_RNA) where: Base-Base interactions energy: -135.254 where: short stacking energy: -59.858 Base-Backbone interact. energy: -0.948 local terms energy: -140.033269 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: 2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -215.823218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.823218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.823218 (E_RNA) where: Base-Base interactions energy: -70.029 where: short stacking energy: -58.218 Base-Backbone interact. energy: 0.982 local terms energy: -146.776450 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -185.939182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.939182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.939182 (E_RNA) where: Base-Base interactions energy: -58.431 where: short stacking energy: -53.872 Base-Backbone interact. energy: 2.766 local terms energy: -130.274134 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -187.814642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.814642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.814642 (E_RNA) where: Base-Base interactions energy: -52.154 where: short stacking energy: -23.298 Base-Backbone interact. energy: -0.867 local terms energy: -134.792934 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: 10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -744.125195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.125195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.125195 (E_RNA) where: Base-Base interactions energy: -527.321 where: short stacking energy: -200.818 Base-Backbone interact. energy: -0.551 local terms energy: -216.253553 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -704.054465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.054465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.054465 (E_RNA) where: Base-Base interactions energy: -470.155 where: short stacking energy: -189.406 Base-Backbone interact. energy: -1.809 local terms energy: -232.090706 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -60.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -595.779018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.779018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.779018 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.480 local terms energy: -191.987322 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -631.065106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.065106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.065106 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -182.568 Base-Backbone interact. energy: -0.803 local terms energy: -215.487505 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -532.511128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.511128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.511128 (E_RNA) where: Base-Base interactions energy: -326.761 where: short stacking energy: -168.892 Base-Backbone interact. energy: 0.936 local terms energy: -206.686177 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -460.015520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.015520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.015520 (E_RNA) where: Base-Base interactions energy: -274.740 where: short stacking energy: -139.032 Base-Backbone interact. energy: -1.225 local terms energy: -184.050212 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -325.615547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.615547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.615547 (E_RNA) where: Base-Base interactions energy: -174.270 where: short stacking energy: -112.171 Base-Backbone interact. energy: 0.263 local terms energy: -151.607951 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -210.443279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.443279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.443279 (E_RNA) where: Base-Base interactions energy: -67.463 where: short stacking energy: -59.338 Base-Backbone interact. energy: -0.628 local terms energy: -142.351608 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -205.597722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.597722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.597722 (E_RNA) where: Base-Base interactions energy: -60.903 where: short stacking energy: -43.255 Base-Backbone interact. energy: -0.680 local terms energy: -144.014733 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -206.328228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.328228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.328228 (E_RNA) where: Base-Base interactions energy: -78.179 where: short stacking energy: -57.970 Base-Backbone interact. energy: -1.158 local terms energy: -126.991184 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: 2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -744.268220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.268220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.268220 (E_RNA) where: Base-Base interactions energy: -508.614 where: short stacking energy: -203.100 Base-Backbone interact. energy: -1.194 local terms energy: -234.459691 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -60.370 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: 58 Temperature: 0.950000 Total energy: -708.337638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.337638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.337638 (E_RNA) where: Base-Base interactions energy: -487.845 where: short stacking energy: -206.531 Base-Backbone interact. energy: -1.143 local terms energy: -219.348889 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -61.538 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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -598.068586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068586 (E_RNA) where: Base-Base interactions energy: -375.269 where: short stacking energy: -162.884 Base-Backbone interact. energy: -1.945 local terms energy: -220.854896 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -623.875393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.875393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.875393 (E_RNA) where: Base-Base interactions energy: -397.226 where: short stacking energy: -187.140 Base-Backbone interact. energy: -1.129 local terms energy: -225.520684 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -490.537685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.537685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.537685 (E_RNA) where: Base-Base interactions energy: -306.438 where: short stacking energy: -144.779 Base-Backbone interact. energy: 0.536 local terms energy: -184.636034 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -488.901020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.901020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.901020 (E_RNA) where: Base-Base interactions energy: -281.386 where: short stacking energy: -145.166 Base-Backbone interact. energy: 0.416 local terms energy: -207.931040 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -42.853 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -324.538844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.538844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.538844 (E_RNA) where: Base-Base interactions energy: -158.030 where: short stacking energy: -81.078 Base-Backbone interact. energy: -0.584 local terms energy: -165.924709 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -250.336374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.336374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.336374 (E_RNA) where: Base-Base interactions energy: -104.422 where: short stacking energy: -83.687 Base-Backbone interact. energy: -1.434 local terms energy: -144.480396 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -211.249153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.249153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.249153 (E_RNA) where: Base-Base interactions energy: -77.152 where: short stacking energy: -65.049 Base-Backbone interact. energy: 0.075 local terms energy: -134.172429 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -197.241496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.241496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.241496 (E_RNA) where: Base-Base interactions energy: -56.693 where: short stacking energy: -53.591 Base-Backbone interact. energy: 7.247 local terms energy: -147.796390 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -5.665 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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -745.169080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.169080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.169080 (E_RNA) where: Base-Base interactions energy: -519.572 where: short stacking energy: -216.968 Base-Backbone interact. energy: 0.486 local terms energy: -226.083504 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -679.979655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.979655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.979655 (E_RNA) where: Base-Base interactions energy: -455.894 where: short stacking energy: -198.984 Base-Backbone interact. energy: -1.661 local terms energy: -222.424694 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -55.471 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -611.831096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.831096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.831096 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -183.621 Base-Backbone interact. energy: -1.252 local terms energy: -213.992227 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -47.431 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: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -627.211015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.211015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.211015 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -175.216 Base-Backbone interact. energy: 1.367 local terms energy: -222.901536 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -492.548930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.548930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.548930 (E_RNA) where: Base-Base interactions energy: -280.221 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.110 local terms energy: -212.217821 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -452.165929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.165929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.165929 (E_RNA) where: Base-Base interactions energy: -278.811 where: short stacking energy: -123.954 Base-Backbone interact. energy: -1.582 local terms energy: -171.772042 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -28.081 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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -350.968545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.968545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.968545 (E_RNA) where: Base-Base interactions energy: -168.795 where: short stacking energy: -111.149 Base-Backbone interact. energy: -1.521 local terms energy: -180.652373 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -24.374 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: 59 Temperature: 1.250000 Total energy: -216.822832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.822832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.822832 (E_RNA) where: Base-Base interactions energy: -89.785 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.656 local terms energy: -126.381553 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: 2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -197.921077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.921077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.921077 (E_RNA) where: Base-Base interactions energy: -58.963 where: short stacking energy: -51.938 Base-Backbone interact. energy: 1.334 local terms energy: -140.292318 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -187.611650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.611650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.611650 (E_RNA) where: Base-Base interactions energy: -62.022 where: short stacking energy: -48.747 Base-Backbone interact. energy: -0.376 local terms energy: -125.213378 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: 11.238 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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -737.548160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.548160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.548160 (E_RNA) where: Base-Base interactions energy: -505.497 where: short stacking energy: -203.361 Base-Backbone interact. energy: 0.540 local terms energy: -232.591536 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -678.727170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.727170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.727170 (E_RNA) where: Base-Base interactions energy: -456.204 where: short stacking energy: -197.713 Base-Backbone interact. energy: 1.269 local terms energy: -223.792957 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -59.251 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -668.162612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.162612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.162612 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -209.852 Base-Backbone interact. energy: -0.611 local terms energy: -233.815882 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -585.214346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214346 (E_RNA) where: Base-Base interactions energy: -370.117 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.902 local terms energy: -214.195141 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -50.683 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: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -478.097080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.097080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.097080 (E_RNA) where: Base-Base interactions energy: -274.851 where: short stacking energy: -133.171 Base-Backbone interact. energy: 0.155 local terms energy: -203.401004 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -431.707796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.707796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.707796 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -122.484 Base-Backbone interact. energy: 0.248 local terms energy: -178.602831 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -355.854149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.854149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.854149 (E_RNA) where: Base-Base interactions energy: -193.062 where: short stacking energy: -86.274 Base-Backbone interact. energy: -0.874 local terms energy: -161.917749 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -289.250700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.250700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.250700 (E_RNA) where: Base-Base interactions energy: -142.899 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.826 local terms energy: -145.525821 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -7.410 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: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -201.060982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.060982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.060982 (E_RNA) where: Base-Base interactions energy: -79.290 where: short stacking energy: -69.636 Base-Backbone interact. energy: 1.748 local terms energy: -123.518910 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -174.885942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.885942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.885942 (E_RNA) where: Base-Base interactions energy: -54.380 where: short stacking energy: -50.468 Base-Backbone interact. energy: 1.767 local terms energy: -122.272568 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -715.766740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.766740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.766740 (E_RNA) where: Base-Base interactions energy: -488.251 where: short stacking energy: -203.815 Base-Backbone interact. energy: -2.388 local terms energy: -225.127286 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -685.897750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.897750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.897750 (E_RNA) where: Base-Base interactions energy: -447.109 where: short stacking energy: -187.334 Base-Backbone interact. energy: -1.135 local terms energy: -237.653772 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -65.263 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: 61 Temperature: 1.000000 Total energy: -686.039057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.039057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.039057 (E_RNA) where: Base-Base interactions energy: -463.678 where: short stacking energy: -207.911 Base-Backbone interact. energy: 1.449 local terms energy: -223.809733 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -585.452614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.452614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.452614 (E_RNA) where: Base-Base interactions energy: -380.458 where: short stacking energy: -157.864 Base-Backbone interact. energy: 0.260 local terms energy: -205.255118 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -503.183061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.183061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.183061 (E_RNA) where: Base-Base interactions energy: -302.955 where: short stacking energy: -142.848 Base-Backbone interact. energy: 0.559 local terms energy: -200.787553 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -43.813 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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -435.653886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.653886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.653886 (E_RNA) where: Base-Base interactions energy: -270.625 where: short stacking energy: -112.094 Base-Backbone interact. energy: 0.990 local terms energy: -166.019200 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -356.692426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.692426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.692426 (E_RNA) where: Base-Base interactions energy: -206.455 where: short stacking energy: -91.767 Base-Backbone interact. energy: -0.679 local terms energy: -149.558321 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -276.817031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.817031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.817031 (E_RNA) where: Base-Base interactions energy: -125.443 where: short stacking energy: -81.025 Base-Backbone interact. energy: 0.647 local terms energy: -152.020706 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -12.787 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -235.275044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.275044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.275044 (E_RNA) where: Base-Base interactions energy: -105.107 where: short stacking energy: -66.366 Base-Backbone interact. energy: -0.876 local terms energy: -129.292066 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -183.780695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.780695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.780695 (E_RNA) where: Base-Base interactions energy: -54.900 where: short stacking energy: -36.782 Base-Backbone interact. energy: 4.563 local terms energy: -133.443172 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -719.946081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.946081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.946081 (E_RNA) where: Base-Base interactions energy: -492.305 where: short stacking energy: -200.844 Base-Backbone interact. energy: -1.562 local terms energy: -226.079371 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -65.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -676.194822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.194822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.194822 (E_RNA) where: Base-Base interactions energy: -452.126 where: short stacking energy: -186.108 Base-Backbone interact. energy: -2.048 local terms energy: -222.021366 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -61.070 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -678.366132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.366132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.366132 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -182.029 Base-Backbone interact. energy: -1.046 local terms energy: -239.473391 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -578.416165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.416165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.416165 (E_RNA) where: Base-Base interactions energy: -386.271 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.720 local terms energy: -191.425264 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -506.097384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.097384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.097384 (E_RNA) where: Base-Base interactions energy: -317.215 where: short stacking energy: -137.537 Base-Backbone interact. energy: -0.389 local terms energy: -188.492781 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -433.499995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.499995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.499995 (E_RNA) where: Base-Base interactions energy: -255.240 where: short stacking energy: -120.561 Base-Backbone interact. energy: -1.061 local terms energy: -177.198427 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -326.622398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.622398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.622398 (E_RNA) where: Base-Base interactions energy: -161.352 where: short stacking energy: -91.351 Base-Backbone interact. energy: -1.108 local terms energy: -164.162910 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -227.970026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.970026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.970026 (E_RNA) where: Base-Base interactions energy: -98.058 where: short stacking energy: -62.392 Base-Backbone interact. energy: -1.308 local terms energy: -128.603803 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: 3.062 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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -213.405095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.405095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.405095 (E_RNA) where: Base-Base interactions energy: -77.485 where: short stacking energy: -48.847 Base-Backbone interact. energy: 1.931 local terms energy: -137.850671 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -17.370 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -175.580911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.580911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.580911 (E_RNA) where: Base-Base interactions energy: -54.942 where: short stacking energy: -46.612 Base-Backbone interact. energy: 0.996 local terms energy: -121.635210 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: 4.687 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: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -738.886784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.886784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.886784 (E_RNA) where: Base-Base interactions energy: -509.033 where: short stacking energy: -209.668 Base-Backbone interact. energy: -1.444 local terms energy: -228.409822 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -67.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -677.303620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.303620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.303620 (E_RNA) where: Base-Base interactions energy: -455.977 where: short stacking energy: -186.222 Base-Backbone interact. energy: -0.558 local terms energy: -220.768913 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -667.908231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.908231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.908231 (E_RNA) where: Base-Base interactions energy: -440.006 where: short stacking energy: -187.967 Base-Backbone interact. energy: -1.362 local terms energy: -226.540292 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -58.702 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -591.851789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851789 (E_RNA) where: Base-Base interactions energy: -379.104 where: short stacking energy: -177.217 Base-Backbone interact. energy: -0.145 local terms energy: -212.602142 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -24.584 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: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -536.661442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.661442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.661442 (E_RNA) where: Base-Base interactions energy: -332.646 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.696 local terms energy: -203.319339 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -419.878089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.878089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.878089 (E_RNA) where: Base-Base interactions energy: -264.778 where: short stacking energy: -116.873 Base-Backbone interact. energy: -1.984 local terms energy: -153.116075 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -21.957 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: 63 Temperature: 1.200000 Total energy: -362.123266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.123266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.123266 (E_RNA) where: Base-Base interactions energy: -205.651 where: short stacking energy: -90.504 Base-Backbone interact. energy: 1.279 local terms energy: -157.751376 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -10.706 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -235.625305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.625305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.625305 (E_RNA) where: Base-Base interactions energy: -124.266 where: short stacking energy: -66.537 Base-Backbone interact. energy: 0.806 local terms energy: -112.165967 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: 8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -213.876709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.876709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.876709 (E_RNA) where: Base-Base interactions energy: -88.205 where: short stacking energy: -60.442 Base-Backbone interact. energy: 0.445 local terms energy: -126.116258 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: 2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -199.262933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.262933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.262933 (E_RNA) where: Base-Base interactions energy: -66.952 where: short stacking energy: -61.963 Base-Backbone interact. energy: 1.640 local terms energy: -133.951518 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -730.079007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.079007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.079007 (E_RNA) where: Base-Base interactions energy: -502.691 where: short stacking energy: -215.333 Base-Backbone interact. energy: -0.670 local terms energy: -226.718620 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -666.379617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.379617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.379617 (E_RNA) where: Base-Base interactions energy: -456.297 where: short stacking energy: -190.306 Base-Backbone interact. energy: -0.710 local terms energy: -209.372563 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -690.512658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.512658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.512658 (E_RNA) where: Base-Base interactions energy: -464.529 where: short stacking energy: -200.035 Base-Backbone interact. energy: -0.333 local terms energy: -225.651133 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -68.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -585.497776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.497776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.497776 (E_RNA) where: Base-Base interactions energy: -383.671 where: short stacking energy: -167.372 Base-Backbone interact. energy: -1.092 local terms energy: -200.734495 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -505.475701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.475701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.475701 (E_RNA) where: Base-Base interactions energy: -301.163 where: short stacking energy: -150.909 Base-Backbone interact. energy: -1.480 local terms energy: -202.833159 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -425.956939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.956939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.956939 (E_RNA) where: Base-Base interactions energy: -250.792 where: short stacking energy: -117.738 Base-Backbone interact. energy: -1.143 local terms energy: -174.022283 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -339.407270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.407270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.407270 (E_RNA) where: Base-Base interactions energy: -174.974 where: short stacking energy: -82.350 Base-Backbone interact. energy: 0.886 local terms energy: -165.319828 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -15.387 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: 64 Temperature: 1.250000 Total energy: -213.150682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.150682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.150682 (E_RNA) where: Base-Base interactions energy: -71.124 where: short stacking energy: -55.413 Base-Backbone interact. energy: 0.543 local terms energy: -142.569108 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -246.631333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.631333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.631333 (E_RNA) where: Base-Base interactions energy: -90.662 where: short stacking energy: -66.959 Base-Backbone interact. energy: 0.682 local terms energy: -156.651048 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -212.291877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.291877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.291877 (E_RNA) where: Base-Base interactions energy: -96.511 where: short stacking energy: -72.982 Base-Backbone interact. energy: -0.396 local terms energy: -115.385166 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -716.652061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.652061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.652061 (E_RNA) where: Base-Base interactions energy: -480.913 where: short stacking energy: -201.777 Base-Backbone interact. energy: -2.081 local terms energy: -233.658045 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -69.704 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -674.562280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.562280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.562280 (E_RNA) where: Base-Base interactions energy: -449.333 where: short stacking energy: -193.413 Base-Backbone interact. energy: -1.375 local terms energy: -223.853666 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -56.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -675.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.656515 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -189.733 Base-Backbone interact. energy: -3.321 local terms energy: -229.689471 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -59.977 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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -578.664571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664571 (E_RNA) where: Base-Base interactions energy: -378.813 where: short stacking energy: -160.557 Base-Backbone interact. energy: 1.699 local terms energy: -201.550895 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -476.264676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.264676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.264676 (E_RNA) where: Base-Base interactions energy: -288.529 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.201 local terms energy: -187.535292 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -435.066663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.066663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.066663 (E_RNA) where: Base-Base interactions energy: -258.957 where: short stacking energy: -125.174 Base-Backbone interact. energy: 1.316 local terms energy: -177.426484 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -347.814736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.814736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.814736 (E_RNA) where: Base-Base interactions energy: -176.343 where: short stacking energy: -95.297 Base-Backbone interact. energy: -1.488 local terms energy: -169.984654 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -220.446230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.446230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.446230 (E_RNA) where: Base-Base interactions energy: -68.094 where: short stacking energy: -61.112 Base-Backbone interact. energy: -0.584 local terms energy: -151.768572 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: 0.246 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -229.958478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.958478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.958478 (E_RNA) where: Base-Base interactions energy: -102.718 where: short stacking energy: -69.821 Base-Backbone interact. energy: 0.796 local terms energy: -128.036386 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -14.888 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: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -184.474528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.474528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.474528 (E_RNA) where: Base-Base interactions energy: -67.143 where: short stacking energy: -37.789 Base-Backbone interact. energy: -0.191 local terms energy: -117.140893 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: 4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -723.754397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.754397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.754397 (E_RNA) where: Base-Base interactions energy: -485.656 where: short stacking energy: -192.844 Base-Backbone interact. energy: -0.645 local terms energy: -237.453144 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -64.774 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: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -679.763639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.763639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.763639 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -195.903 Base-Backbone interact. energy: -1.999 local terms energy: -231.907835 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -62.031 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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -666.291607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.291607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.291607 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -198.881 Base-Backbone interact. energy: -0.431 local terms energy: -226.638230 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -581.769586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.769586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769586 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.369 local terms energy: -203.662526 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -47.691 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -488.495933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.495933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.495933 (E_RNA) where: Base-Base interactions energy: -311.943 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.276 local terms energy: -176.277321 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -473.558934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.558934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.558934 (E_RNA) where: Base-Base interactions energy: -284.018 where: short stacking energy: -124.919 Base-Backbone interact. energy: -0.418 local terms energy: -189.122985 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -339.965131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.965131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.965131 (E_RNA) where: Base-Base interactions energy: -195.760 where: short stacking energy: -102.386 Base-Backbone interact. energy: 2.528 local terms energy: -146.733300 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -15.009 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: 66 Temperature: 1.250000 Total energy: -219.632596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.632596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.632596 (E_RNA) where: Base-Base interactions energy: -78.809 where: short stacking energy: -59.300 Base-Backbone interact. energy: -0.497 local terms energy: -140.326633 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -12.818 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: 66 Temperature: 1.300000 Total energy: -209.460442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.460442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.460442 (E_RNA) where: Base-Base interactions energy: -73.127 where: short stacking energy: -48.924 Base-Backbone interact. energy: -2.799 local terms energy: -133.534720 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -200.936928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.936928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.936928 (E_RNA) where: Base-Base interactions energy: -61.860 where: short stacking energy: -41.818 Base-Backbone interact. energy: 1.091 local terms energy: -140.167627 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -730.517885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.517885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.517885 (E_RNA) where: Base-Base interactions energy: -485.230 where: short stacking energy: -209.208 Base-Backbone interact. energy: 0.204 local terms energy: -245.491773 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -688.410268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.410268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.410268 (E_RNA) where: Base-Base interactions energy: -452.718 where: short stacking energy: -195.452 Base-Backbone interact. energy: -1.152 local terms energy: -234.539768 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -64.186 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -665.203459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.203459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.203459 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -211.739 Base-Backbone interact. energy: -0.262 local terms energy: -232.366297 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -559.951661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.951661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951661 (E_RNA) where: Base-Base interactions energy: -353.558 where: short stacking energy: -155.130 Base-Backbone interact. energy: -1.110 local terms energy: -205.283755 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -459.111526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.111526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.111526 (E_RNA) where: Base-Base interactions energy: -294.707 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.529 local terms energy: -163.874984 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -452.605453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.605453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.605453 (E_RNA) where: Base-Base interactions energy: -269.695 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.372 local terms energy: -182.537785 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -30.142 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -372.807573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.807573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.807573 (E_RNA) where: Base-Base interactions energy: -209.995 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.562 local terms energy: -162.250665 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -204.716773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.716773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.716773 (E_RNA) where: Base-Base interactions energy: -66.821 where: short stacking energy: -43.344 Base-Backbone interact. energy: -0.652 local terms energy: -137.243297 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: 0.484 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -197.240741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.240741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.240741 (E_RNA) where: Base-Base interactions energy: -64.177 where: short stacking energy: -41.149 Base-Backbone interact. energy: -0.733 local terms energy: -132.330958 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: 1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -179.814138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.814138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.814138 (E_RNA) where: Base-Base interactions energy: -72.192 where: short stacking energy: -62.067 Base-Backbone interact. energy: 3.756 local terms energy: -111.378366 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: 10.254 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: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -704.937013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.937013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.937013 (E_RNA) where: Base-Base interactions energy: -473.816 where: short stacking energy: -201.805 Base-Backbone interact. energy: -0.673 local terms energy: -230.448702 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -704.115854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.115854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.115854 (E_RNA) where: Base-Base interactions energy: -471.943 where: short stacking energy: -187.207 Base-Backbone interact. energy: -2.963 local terms energy: -229.209875 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -684.300745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.300745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.300745 (E_RNA) where: Base-Base interactions energy: -459.190 where: short stacking energy: -185.220 Base-Backbone interact. energy: -0.838 local terms energy: -224.272828 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -555.372511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.372511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372511 (E_RNA) where: Base-Base interactions energy: -340.299 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.567 local terms energy: -214.507094 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -485.567032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.567032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.567032 (E_RNA) where: Base-Base interactions energy: -301.431 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.576 local terms energy: -183.560572 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -37.474 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -459.809501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809501 (E_RNA) where: Base-Base interactions energy: -282.027 where: short stacking energy: -124.361 Base-Backbone interact. energy: -0.654 local terms energy: -177.127930 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -31.077 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: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -326.104919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.104919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.104919 (E_RNA) where: Base-Base interactions energy: -159.323 where: short stacking energy: -80.902 Base-Backbone interact. energy: 1.311 local terms energy: -168.092556 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -197.310728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.310728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.310728 (E_RNA) where: Base-Base interactions energy: -52.150 where: short stacking energy: -49.235 Base-Backbone interact. energy: 2.206 local terms energy: -147.366226 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: 3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -212.280524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.280524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.280524 (E_RNA) where: Base-Base interactions energy: -79.338 where: short stacking energy: -58.995 Base-Backbone interact. energy: 1.025 local terms energy: -133.967055 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -196.613598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.613598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.613598 (E_RNA) where: Base-Base interactions energy: -56.841 where: short stacking energy: -39.417 Base-Backbone interact. energy: 2.456 local terms energy: -142.228883 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -690.159659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.159659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.159659 (E_RNA) where: Base-Base interactions energy: -462.750 where: short stacking energy: -200.902 Base-Backbone interact. energy: -1.523 local terms energy: -225.886662 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -722.407334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.407334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.407334 (E_RNA) where: Base-Base interactions energy: -503.031 where: short stacking energy: -213.653 Base-Backbone interact. energy: -3.015 local terms energy: -216.361254 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -66.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -677.575194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.575194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.575194 (E_RNA) where: Base-Base interactions energy: -438.353 where: short stacking energy: -216.995 Base-Backbone interact. energy: 0.122 local terms energy: -239.343882 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -555.712517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.712517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712517 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.553 local terms energy: -172.618019 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -495.615255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.615255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.615255 (E_RNA) where: Base-Base interactions energy: -298.807 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.652 local terms energy: -196.155942 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -21.229 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -468.942867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.942867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.942867 (E_RNA) where: Base-Base interactions energy: -282.061 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.520 local terms energy: -186.361685 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -28.474 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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -308.707449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.707449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.707449 (E_RNA) where: Base-Base interactions energy: -144.670 where: short stacking energy: -77.514 Base-Backbone interact. energy: -1.456 local terms energy: -162.581410 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -215.114059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.114059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.114059 (E_RNA) where: Base-Base interactions energy: -74.141 where: short stacking energy: -61.965 Base-Backbone interact. energy: -0.050 local terms energy: -140.923327 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -226.185954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.185954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.185954 (E_RNA) where: Base-Base interactions energy: -96.293 where: short stacking energy: -66.600 Base-Backbone interact. energy: -1.696 local terms energy: -128.196886 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: 16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -185.378567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.378567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.378567 (E_RNA) where: Base-Base interactions energy: -53.185 where: short stacking energy: -51.321 Base-Backbone interact. energy: -0.128 local terms energy: -132.066024 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: 3.687 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -729.991781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.991781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.991781 (E_RNA) where: Base-Base interactions energy: -498.845 where: short stacking energy: -215.387 Base-Backbone interact. energy: -0.242 local terms energy: -230.904995 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -669.226922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.226922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.226922 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -177.937 Base-Backbone interact. energy: -3.767 local terms energy: -233.208044 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -58.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -670.806444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.806444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.806444 (E_RNA) where: Base-Base interactions energy: -445.736 where: short stacking energy: -204.822 Base-Backbone interact. energy: -0.971 local terms energy: -224.099609 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -583.289278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.289278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289278 (E_RNA) where: Base-Base interactions energy: -379.481 where: short stacking energy: -163.207 Base-Backbone interact. energy: -2.360 local terms energy: -201.449203 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -516.955535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.955535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.955535 (E_RNA) where: Base-Base interactions energy: -326.156 where: short stacking energy: -132.505 Base-Backbone interact. energy: 0.335 local terms energy: -191.134999 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -35.079 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: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -492.792553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.792553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792553 (E_RNA) where: Base-Base interactions energy: -297.585 where: short stacking energy: -154.018 Base-Backbone interact. energy: 0.711 local terms energy: -195.918213 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -342.453438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.453438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.453438 (E_RNA) where: Base-Base interactions energy: -179.966 where: short stacking energy: -109.086 Base-Backbone interact. energy: 0.477 local terms energy: -162.964136 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -25.648 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -229.246279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.246279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.246279 (E_RNA) where: Base-Base interactions energy: -101.267 where: short stacking energy: -67.352 Base-Backbone interact. energy: 4.497 local terms energy: -132.476361 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: 4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -209.225033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.225033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.225033 (E_RNA) where: Base-Base interactions energy: -70.036 where: short stacking energy: -43.729 Base-Backbone interact. energy: 0.069 local terms energy: -139.257150 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: 2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -185.150594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.150594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.150594 (E_RNA) where: Base-Base interactions energy: -65.173 where: short stacking energy: -42.872 Base-Backbone interact. energy: -1.188 local terms energy: -118.789384 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: 11.805 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: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -762.910011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.910011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.910011 (E_RNA) where: Base-Base interactions energy: -518.432 where: short stacking energy: -225.560 Base-Backbone interact. energy: -0.902 local terms energy: -243.576561 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -68.122 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -690.139275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.139275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.139275 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -200.780 Base-Backbone interact. energy: -1.195 local terms energy: -248.585201 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -70.660 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: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -645.880533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.880533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.880533 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.711 local terms energy: -221.388075 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -628.395669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.395669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.395669 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.671 local terms energy: -206.573484 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -30.581 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -543.533732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533732 (E_RNA) where: Base-Base interactions energy: -346.864 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.043 local terms energy: -196.626514 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -28.705 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -501.172533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.172533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.172533 (E_RNA) where: Base-Base interactions energy: -316.231 where: short stacking energy: -130.976 Base-Backbone interact. energy: 1.734 local terms energy: -186.675792 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -327.193372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.193372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.193372 (E_RNA) where: Base-Base interactions energy: -183.984 where: short stacking energy: -89.229 Base-Backbone interact. energy: 2.663 local terms energy: -145.872804 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -219.435794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.435794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.435794 (E_RNA) where: Base-Base interactions energy: -87.021 where: short stacking energy: -53.794 Base-Backbone interact. energy: 0.103 local terms energy: -132.517216 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: 8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -203.787181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.787181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.787181 (E_RNA) where: Base-Base interactions energy: -86.104 where: short stacking energy: -54.990 Base-Backbone interact. energy: -2.912 local terms energy: -114.771042 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: 10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -187.831872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.831872 (E_RNA) where: Base-Base interactions energy: -57.747 where: short stacking energy: -44.733 Base-Backbone interact. energy: -1.424 local terms energy: -128.660897 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.769 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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -754.658930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.658930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.658930 (E_RNA) where: Base-Base interactions energy: -517.338 where: short stacking energy: -225.805 Base-Backbone interact. energy: 3.540 local terms energy: -240.861539 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -73.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -690.824340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.824340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.824340 (E_RNA) where: Base-Base interactions energy: -450.502 where: short stacking energy: -201.943 Base-Backbone interact. energy: -0.032 local terms energy: -240.290621 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -65.076 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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -645.498212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.498212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.498212 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.346 local terms energy: -213.852204 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -642.633532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.633532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.633532 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -172.553 Base-Backbone interact. energy: -1.370 local terms energy: -225.323443 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -555.936722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.936722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936722 (E_RNA) where: Base-Base interactions energy: -355.397 where: short stacking energy: -176.816 Base-Backbone interact. energy: -0.189 local terms energy: -200.350945 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -464.654752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.654752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.654752 (E_RNA) where: Base-Base interactions energy: -286.277 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.483 local terms energy: -177.894455 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -326.032658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.032658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.032658 (E_RNA) where: Base-Base interactions energy: -171.012 where: short stacking energy: -88.508 Base-Backbone interact. energy: 1.930 local terms energy: -156.950731 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -224.398892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.398892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.398892 (E_RNA) where: Base-Base interactions energy: -81.471 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.338 local terms energy: -142.589759 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: 1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -200.910398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.910398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.910398 (E_RNA) where: Base-Base interactions energy: -73.292 where: short stacking energy: -55.055 Base-Backbone interact. energy: -0.646 local terms energy: -126.972580 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -195.807144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.807144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.807144 (E_RNA) where: Base-Base interactions energy: -78.857 where: short stacking energy: -61.689 Base-Backbone interact. energy: -0.106 local terms energy: -116.844145 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -9.267 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -762.327420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.327420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.327420 (E_RNA) where: Base-Base interactions energy: -504.613 where: short stacking energy: -213.355 Base-Backbone interact. energy: 2.320 local terms energy: -260.033741 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -699.637876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.637876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.637876 (E_RNA) where: Base-Base interactions energy: -455.694 where: short stacking energy: -201.698 Base-Backbone interact. energy: -2.042 local terms energy: -241.901727 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -648.349396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.349396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.349396 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -166.088 Base-Backbone interact. energy: -2.110 local terms energy: -204.177600 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -628.133333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.133333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.133333 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.713 local terms energy: -212.783246 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -53.659 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -522.066231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.066231 (E_RNA) where: Base-Base interactions energy: -319.076 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.981 local terms energy: -202.008717 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -488.339016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.339016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.339016 (E_RNA) where: Base-Base interactions energy: -286.806 where: short stacking energy: -113.827 Base-Backbone interact. energy: -1.003 local terms energy: -200.529684 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -31.527 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -331.369680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.369680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.369680 (E_RNA) where: Base-Base interactions energy: -174.637 where: short stacking energy: -96.113 Base-Backbone interact. energy: -0.903 local terms energy: -155.829436 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -212.782486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.782486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.782486 (E_RNA) where: Base-Base interactions energy: -83.238 where: short stacking energy: -52.175 Base-Backbone interact. energy: -0.559 local terms energy: -128.985441 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: 5.459 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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -217.131878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.131878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.131878 (E_RNA) where: Base-Base interactions energy: -81.559 where: short stacking energy: -64.892 Base-Backbone interact. energy: 0.540 local terms energy: -136.113606 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -199.542458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.542458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.542458 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -44.236 Base-Backbone interact. energy: 0.100 local terms energy: -136.338181 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -730.832761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.832761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.832761 (E_RNA) where: Base-Base interactions energy: -493.882 where: short stacking energy: -193.101 Base-Backbone interact. energy: -2.027 local terms energy: -234.923977 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -64.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -698.485810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.485810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.485810 (E_RNA) where: Base-Base interactions energy: -461.277 where: short stacking energy: -209.544 Base-Backbone interact. energy: -1.249 local terms energy: -235.959345 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -72.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -621.156142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.156142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.156142 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.357 local terms energy: -197.448749 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -39.673 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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -637.212604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.212604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.212604 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -187.973 Base-Backbone interact. energy: -0.107 local terms energy: -204.985454 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -477.204025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.204025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.204025 (E_RNA) where: Base-Base interactions energy: -271.300 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.779 local terms energy: -205.124809 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -477.697301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.697301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.697301 (E_RNA) where: Base-Base interactions energy: -295.303 where: short stacking energy: -119.684 Base-Backbone interact. energy: 1.252 local terms energy: -183.646176 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -33.843 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: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -343.687063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.687063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.687063 (E_RNA) where: Base-Base interactions energy: -175.238 where: short stacking energy: -107.191 Base-Backbone interact. energy: -2.079 local terms energy: -166.369971 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -229.469653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.469653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.469653 (E_RNA) where: Base-Base interactions energy: -81.078 where: short stacking energy: -71.646 Base-Backbone interact. energy: 0.692 local terms energy: -149.083759 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -25.474 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -199.260269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.260269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.260269 (E_RNA) where: Base-Base interactions energy: -84.667 where: short stacking energy: -68.742 Base-Backbone interact. energy: 2.625 local terms energy: -117.218597 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -250.302059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.302059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.302059 (E_RNA) where: Base-Base interactions energy: -106.438 where: short stacking energy: -76.208 Base-Backbone interact. energy: -0.467 local terms energy: -143.397080 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -11.259 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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -768.700776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.700776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.700776 (E_RNA) where: Base-Base interactions energy: -521.602 where: short stacking energy: -212.668 Base-Backbone interact. energy: 0.467 local terms energy: -247.566491 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -657.120767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.120767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.120767 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.334 local terms energy: -228.947796 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -31.656 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: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -677.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.189532 (E_RNA) where: Base-Base interactions energy: -457.325 where: short stacking energy: -208.893 Base-Backbone interact. energy: -0.617 local terms energy: -219.247322 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -655.185154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.185154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.185154 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -178.165 Base-Backbone interact. energy: 0.396 local terms energy: -226.622980 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -56.619 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -530.201560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.201560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.201560 (E_RNA) where: Base-Base interactions energy: -335.525 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.554 local terms energy: -194.123213 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -454.929433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.929433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.929433 (E_RNA) where: Base-Base interactions energy: -277.707 where: short stacking energy: -130.552 Base-Backbone interact. energy: 0.129 local terms energy: -177.351273 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -295.785807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.785807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.785807 (E_RNA) where: Base-Base interactions energy: -144.433 where: short stacking energy: -75.570 Base-Backbone interact. energy: -0.684 local terms energy: -150.668600 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -207.636566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.636566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.636566 (E_RNA) where: Base-Base interactions energy: -69.172 where: short stacking energy: -55.913 Base-Backbone interact. energy: -0.459 local terms energy: -138.005668 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -206.003605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.003605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.003605 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -52.463 Base-Backbone interact. energy: 0.123 local terms energy: -132.444907 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -193.180815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.180815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.180815 (E_RNA) where: Base-Base interactions energy: -71.293 where: short stacking energy: -55.042 Base-Backbone interact. energy: -0.279 local terms energy: -121.608030 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -16.769 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: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -747.734013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.734013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.734013 (E_RNA) where: Base-Base interactions energy: -516.584 where: short stacking energy: -216.978 Base-Backbone interact. energy: -1.012 local terms energy: -230.138153 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -66.309 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: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -679.260811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.260811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.260811 (E_RNA) where: Base-Base interactions energy: -453.741 where: short stacking energy: -190.063 Base-Backbone interact. energy: 0.658 local terms energy: -226.177875 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -684.873937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.873937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.873937 (E_RNA) where: Base-Base interactions energy: -445.486 where: short stacking energy: -210.961 Base-Backbone interact. energy: -1.877 local terms energy: -237.511122 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -637.209387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.209387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.209387 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -172.993 Base-Backbone interact. energy: -2.977 local terms energy: -198.551733 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -532.360833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.360833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.360833 (E_RNA) where: Base-Base interactions energy: -341.180 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.558 local terms energy: -190.622945 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -41.978 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -487.848732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.848732 (E_RNA) where: Base-Base interactions energy: -303.881 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.453 local terms energy: -183.514975 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -35.927 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -321.681908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.681908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.681908 (E_RNA) where: Base-Base interactions energy: -163.976 where: short stacking energy: -87.343 Base-Backbone interact. energy: -2.444 local terms energy: -155.262548 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -231.095158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.095158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.095158 (E_RNA) where: Base-Base interactions energy: -95.077 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.025 local terms energy: -135.993431 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -188.873165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.873165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.873165 (E_RNA) where: Base-Base interactions energy: -60.509 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.661 local terms energy: -127.703779 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -190.195128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.195128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.195128 (E_RNA) where: Base-Base interactions energy: -53.439 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.678 local terms energy: -136.078127 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: 7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -763.559513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.559513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.559513 (E_RNA) where: Base-Base interactions energy: -527.952 where: short stacking energy: -222.975 Base-Backbone interact. energy: 2.116 local terms energy: -237.723795 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -694.824425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.824425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.824425 (E_RNA) where: Base-Base interactions energy: -455.178 where: short stacking energy: -208.592 Base-Backbone interact. energy: 5.228 local terms energy: -244.874846 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -70.812 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -660.727997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.727997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.727997 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -177.561 Base-Backbone interact. energy: -1.182 local terms energy: -219.443197 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -626.930949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.930949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.930949 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -187.699 Base-Backbone interact. energy: -0.808 local terms energy: -206.236936 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -548.910031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.910031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.910031 (E_RNA) where: Base-Base interactions energy: -350.339 where: short stacking energy: -149.170 Base-Backbone interact. energy: 1.502 local terms energy: -200.072787 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -507.171404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.171404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.171404 (E_RNA) where: Base-Base interactions energy: -316.168 where: short stacking energy: -153.898 Base-Backbone interact. energy: 1.856 local terms energy: -192.859536 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -325.388927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.388927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.388927 (E_RNA) where: Base-Base interactions energy: -149.128 where: short stacking energy: -87.025 Base-Backbone interact. energy: 1.359 local terms energy: -177.619890 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -28.027 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -210.734382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.734382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.734382 (E_RNA) where: Base-Base interactions energy: -71.550 where: short stacking energy: -50.434 Base-Backbone interact. energy: 0.090 local terms energy: -139.274610 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: 3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -213.836578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.836578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.836578 (E_RNA) where: Base-Base interactions energy: -75.393 where: short stacking energy: -60.783 Base-Backbone interact. energy: -0.639 local terms energy: -137.804890 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -184.037265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.037265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.037265 (E_RNA) where: Base-Base interactions energy: -69.184 where: short stacking energy: -60.891 Base-Backbone interact. energy: 4.905 local terms energy: -119.758133 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -6.099 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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -768.227996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.227996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.227996 (E_RNA) where: Base-Base interactions energy: -520.432 where: short stacking energy: -212.779 Base-Backbone interact. energy: -1.881 local terms energy: -245.914359 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -66.564 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: 78 Temperature: 0.950000 Total energy: -700.483374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.483374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.483374 (E_RNA) where: Base-Base interactions energy: -464.389 where: short stacking energy: -211.791 Base-Backbone interact. energy: -0.126 local terms energy: -235.968670 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -61.536 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -659.132560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.132560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.132560 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -181.717 Base-Backbone interact. energy: -0.152 local terms energy: -221.077640 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -610.995038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.995038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.995038 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.366 local terms energy: -201.806735 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -40.111 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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -546.328306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.328306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328306 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.025 local terms energy: -193.986002 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -462.085786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.085786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.085786 (E_RNA) where: Base-Base interactions energy: -272.954 where: short stacking energy: -138.514 Base-Backbone interact. energy: 0.103 local terms energy: -189.234474 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -385.354494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.354494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.354494 (E_RNA) where: Base-Base interactions energy: -219.307 where: short stacking energy: -100.107 Base-Backbone interact. energy: -0.704 local terms energy: -165.343830 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -224.075752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.075752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.075752 (E_RNA) where: Base-Base interactions energy: -87.563 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.313 local terms energy: -136.200198 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: 4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -230.047774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.047774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.047774 (E_RNA) where: Base-Base interactions energy: -86.698 where: short stacking energy: -76.309 Base-Backbone interact. energy: 0.017 local terms energy: -143.366893 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -23.090 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -219.269592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.269592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.269592 (E_RNA) where: Base-Base interactions energy: -67.142 where: short stacking energy: -58.723 Base-Backbone interact. energy: 0.659 local terms energy: -152.786167 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -13.332 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: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -765.604165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.604165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.604165 (E_RNA) where: Base-Base interactions energy: -524.047 where: short stacking energy: -205.718 Base-Backbone interact. energy: -2.447 local terms energy: -239.109754 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -70.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -685.793758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.793758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.793758 (E_RNA) where: Base-Base interactions energy: -449.787 where: short stacking energy: -202.432 Base-Backbone interact. energy: -1.593 local terms energy: -234.413402 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -631.562829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.562829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.562829 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -176.603 Base-Backbone interact. energy: -0.677 local terms energy: -207.366604 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -55.960 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -601.644849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.644849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.644849 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -190.650 Base-Backbone interact. energy: -0.699 local terms energy: -213.967811 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -559.443229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.443229 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.570 local terms energy: -204.744722 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -460.338016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.338016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.338016 (E_RNA) where: Base-Base interactions energy: -263.616 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.922 local terms energy: -195.800013 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -418.815653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.815653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.815653 (E_RNA) where: Base-Base interactions energy: -238.052 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.350 local terms energy: -180.413282 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -214.026233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.026233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.026233 (E_RNA) where: Base-Base interactions energy: -75.326 where: short stacking energy: -45.967 Base-Backbone interact. energy: -0.497 local terms energy: -138.203365 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: 3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -229.781455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.781455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.781455 (E_RNA) where: Base-Base interactions energy: -91.243 where: short stacking energy: -68.120 Base-Backbone interact. energy: -0.377 local terms energy: -138.161748 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -189.473401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.473401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.473401 (E_RNA) where: Base-Base interactions energy: -56.365 where: short stacking energy: -38.447 Base-Backbone interact. energy: -0.838 local terms energy: -132.270604 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -754.966510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.966510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.966510 (E_RNA) where: Base-Base interactions energy: -513.988 where: short stacking energy: -223.098 Base-Backbone interact. energy: 1.104 local terms energy: -242.081919 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -68.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -682.399205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.399205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.399205 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -198.069 Base-Backbone interact. energy: -0.786 local terms energy: -227.805684 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -656.874077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.874077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.874077 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -178.033 Base-Backbone interact. energy: -1.712 local terms energy: -222.331445 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -584.957001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.957001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.957001 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.251 local terms energy: -209.407857 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -551.266852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.266852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266852 (E_RNA) where: Base-Base interactions energy: -350.654 where: short stacking energy: -142.322 Base-Backbone interact. energy: -0.505 local terms energy: -200.107591 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -460.299674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.299674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.299674 (E_RNA) where: Base-Base interactions energy: -276.012 where: short stacking energy: -123.916 Base-Backbone interact. energy: -1.266 local terms energy: -183.021529 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -427.791159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.791159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.791159 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.872 local terms energy: -165.693613 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -237.107023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.107023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.107023 (E_RNA) where: Base-Base interactions energy: -108.041 where: short stacking energy: -75.687 Base-Backbone interact. energy: 1.292 local terms energy: -130.357861 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -197.997495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.997495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.997495 (E_RNA) where: Base-Base interactions energy: -86.120 where: short stacking energy: -59.584 Base-Backbone interact. energy: 3.324 local terms energy: -115.201257 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: 4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -197.645286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.645286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.645286 (E_RNA) where: Base-Base interactions energy: -69.241 where: short stacking energy: -65.207 Base-Backbone interact. energy: 0.669 local terms energy: -129.073889 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -744.693319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.693319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.693319 (E_RNA) where: Base-Base interactions energy: -508.696 where: short stacking energy: -213.898 Base-Backbone interact. energy: -1.753 local terms energy: -234.244273 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -665.367497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.367497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.367497 (E_RNA) where: Base-Base interactions energy: -446.508 where: short stacking energy: -172.600 Base-Backbone interact. energy: -2.291 local terms energy: -216.568085 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -53.144 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -698.551617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.551617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.551617 (E_RNA) where: Base-Base interactions energy: -459.083 where: short stacking energy: -201.817 Base-Backbone interact. energy: -0.204 local terms energy: -239.264114 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -611.230642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.230642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.230642 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -169.814 Base-Backbone interact. energy: 0.279 local terms energy: -229.376750 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -48.920 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: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -562.838449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.838449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838449 (E_RNA) where: Base-Base interactions energy: -353.523 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.142 local terms energy: -209.173768 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -439.557521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.557521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.557521 (E_RNA) where: Base-Base interactions energy: -260.066 where: short stacking energy: -123.429 Base-Backbone interact. energy: -0.564 local terms energy: -178.927915 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -396.696667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.696667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.696667 (E_RNA) where: Base-Base interactions energy: -248.843 where: short stacking energy: -118.745 Base-Backbone interact. energy: 0.705 local terms energy: -148.559062 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -226.649598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.649598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.649598 (E_RNA) where: Base-Base interactions energy: -75.819 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.290 local terms energy: -150.540368 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -191.371344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.371344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.371344 (E_RNA) where: Base-Base interactions energy: -53.882 where: short stacking energy: -47.971 Base-Backbone interact. energy: -0.624 local terms energy: -136.865195 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -172.757561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.757561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.757561 (E_RNA) where: Base-Base interactions energy: -57.558 where: short stacking energy: -50.718 Base-Backbone interact. energy: 0.875 local terms energy: -116.073912 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: 0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -757.193958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.193958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.193958 (E_RNA) where: Base-Base interactions energy: -514.033 where: short stacking energy: -222.719 Base-Backbone interact. energy: -1.089 local terms energy: -242.071350 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -75.501 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: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -686.404136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.404136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.404136 (E_RNA) where: Base-Base interactions energy: -463.900 where: short stacking energy: -193.624 Base-Backbone interact. energy: -1.468 local terms energy: -221.035795 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -62.883 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -686.446995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.446995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.446995 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -201.511 Base-Backbone interact. energy: -0.938 local terms energy: -242.447806 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -72.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -618.047966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.047966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.047966 (E_RNA) where: Base-Base interactions energy: -403.665 where: short stacking energy: -184.987 Base-Backbone interact. energy: -1.260 local terms energy: -213.123634 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -64.222 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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -557.897987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.897987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.897987 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -157.268 Base-Backbone interact. energy: -1.521 local terms energy: -204.526244 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -482.962223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.962223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.962223 (E_RNA) where: Base-Base interactions energy: -302.015 where: short stacking energy: -126.057 Base-Backbone interact. energy: 0.015 local terms energy: -180.962124 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -31.397 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: 82 Temperature: 1.200000 Total energy: -237.332709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.332709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.332709 (E_RNA) where: Base-Base interactions energy: -75.894 where: short stacking energy: -67.119 Base-Backbone interact. energy: -0.821 local terms energy: -160.617798 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -375.545137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.545137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.545137 (E_RNA) where: Base-Base interactions energy: -217.508 where: short stacking energy: -86.280 Base-Backbone interact. energy: 0.252 local terms energy: -158.289742 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -212.193390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.193390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.193390 (E_RNA) where: Base-Base interactions energy: -87.889 where: short stacking energy: -74.397 Base-Backbone interact. energy: 2.809 local terms energy: -127.112799 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -183.508865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.508865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.508865 (E_RNA) where: Base-Base interactions energy: -63.045 where: short stacking energy: -46.192 Base-Backbone interact. energy: -0.813 local terms energy: -119.651423 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -757.615571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.615571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.615571 (E_RNA) where: Base-Base interactions energy: -509.909 where: short stacking energy: -211.068 Base-Backbone interact. energy: -2.966 local terms energy: -244.740559 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -73.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -693.316894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.316894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.316894 (E_RNA) where: Base-Base interactions energy: -445.104 where: short stacking energy: -197.608 Base-Backbone interact. energy: 1.072 local terms energy: -249.284457 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -67.151 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: 83 Temperature: 1.000000 Total energy: -641.519981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.519981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.519981 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -184.016 Base-Backbone interact. energy: -0.429 local terms energy: -204.175366 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -649.199617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.199617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.199617 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -177.719 Base-Backbone interact. energy: 1.042 local terms energy: -218.179462 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -571.210240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210240 (E_RNA) where: Base-Base interactions energy: -373.430 where: short stacking energy: -162.535 Base-Backbone interact. energy: 0.383 local terms energy: -198.163820 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -457.389967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.389967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.389967 (E_RNA) where: Base-Base interactions energy: -272.103 where: short stacking energy: -123.108 Base-Backbone interact. energy: 0.235 local terms energy: -185.521569 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -27.686 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: 83 Temperature: 1.200000 Total energy: -263.096312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.096312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.096312 (E_RNA) where: Base-Base interactions energy: -116.020 where: short stacking energy: -94.136 Base-Backbone interact. energy: -2.395 local terms energy: -144.680917 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -372.072744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.072744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.072744 (E_RNA) where: Base-Base interactions energy: -208.551 where: short stacking energy: -110.107 Base-Backbone interact. energy: -1.253 local terms energy: -162.268235 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -22.826 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -198.334650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.334650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.334650 (E_RNA) where: Base-Base interactions energy: -80.673 where: short stacking energy: -45.265 Base-Backbone interact. energy: 0.097 local terms energy: -117.758938 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: 15.260 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: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -199.367880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.367880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.367880 (E_RNA) where: Base-Base interactions energy: -80.688 where: short stacking energy: -61.627 Base-Backbone interact. energy: 8.205 local terms energy: -126.885029 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: 2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -769.928736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.928736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.928736 (E_RNA) where: Base-Base interactions energy: -539.180 where: short stacking energy: -221.972 Base-Backbone interact. energy: -1.133 local terms energy: -229.615704 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -69.482 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -684.604473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.604473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.604473 (E_RNA) where: Base-Base interactions energy: -454.094 where: short stacking energy: -211.692 Base-Backbone interact. energy: -0.490 local terms energy: -230.021046 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -70.154 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -644.820661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.820661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.820661 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -179.412 Base-Backbone interact. energy: 0.101 local terms energy: -220.258711 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -52.314 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -621.205969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.205969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.205969 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -159.788 Base-Backbone interact. energy: 0.109 local terms energy: -219.852441 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -45.127 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -573.482285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482285 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -148.150 Base-Backbone interact. energy: -1.384 local terms energy: -189.274123 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -518.869647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.869647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.869647 (E_RNA) where: Base-Base interactions energy: -330.357 where: short stacking energy: -136.920 Base-Backbone interact. energy: -1.692 local terms energy: -186.820944 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -380.544936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.544936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.544936 (E_RNA) where: Base-Base interactions energy: -215.604 where: short stacking energy: -106.101 Base-Backbone interact. energy: -0.553 local terms energy: -164.387488 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -29.297 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -211.377701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.377701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.377701 (E_RNA) where: Base-Base interactions energy: -68.856 where: short stacking energy: -65.849 Base-Backbone interact. energy: 2.123 local terms energy: -144.644892 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -218.232150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.232150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.232150 (E_RNA) where: Base-Base interactions energy: -87.565 where: short stacking energy: -58.544 Base-Backbone interact. energy: -1.922 local terms energy: -128.744814 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: 3.451 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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -181.035580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.035580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.035580 (E_RNA) where: Base-Base interactions energy: -61.593 where: short stacking energy: -55.055 Base-Backbone interact. energy: 1.244 local terms energy: -120.686607 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: 3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -757.518339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.518339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.518339 (E_RNA) where: Base-Base interactions energy: -509.130 where: short stacking energy: -208.173 Base-Backbone interact. energy: -0.969 local terms energy: -247.419963 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -67.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -713.682789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.682789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.682789 (E_RNA) where: Base-Base interactions energy: -466.339 where: short stacking energy: -222.465 Base-Backbone interact. energy: -0.926 local terms energy: -246.418283 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -70.199 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: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -637.549813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.549813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.549813 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -184.173 Base-Backbone interact. energy: -1.126 local terms energy: -219.132888 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -609.600130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.600130 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.836 local terms energy: -202.109447 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -607.827375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.827375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.827375 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -145.230 Base-Backbone interact. energy: -1.350 local terms energy: -197.872825 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -512.666521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.666521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.666521 (E_RNA) where: Base-Base interactions energy: -333.905 where: short stacking energy: -129.979 Base-Backbone interact. energy: -1.726 local terms energy: -177.035138 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -371.834834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.834834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.834834 (E_RNA) where: Base-Base interactions energy: -224.443 where: short stacking energy: -117.711 Base-Backbone interact. energy: 0.343 local terms energy: -147.734024 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -217.650465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.650465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.650465 (E_RNA) where: Base-Base interactions energy: -80.325 where: short stacking energy: -52.790 Base-Backbone interact. energy: -1.095 local terms energy: -136.230494 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -218.324813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.324813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.324813 (E_RNA) where: Base-Base interactions energy: -90.007 where: short stacking energy: -50.158 Base-Backbone interact. energy: 0.933 local terms energy: -129.250891 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -178.887358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.887358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.887358 (E_RNA) where: Base-Base interactions energy: -51.261 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.220 local terms energy: -127.407276 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -749.663677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.663677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.663677 (E_RNA) where: Base-Base interactions energy: -514.058 where: short stacking energy: -207.565 Base-Backbone interact. energy: -0.482 local terms energy: -235.123265 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -71.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -699.827738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.827738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.827738 (E_RNA) where: Base-Base interactions energy: -453.287 where: short stacking energy: -212.928 Base-Backbone interact. energy: 0.344 local terms energy: -246.884351 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -649.694700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.694700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.694700 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -183.748 Base-Backbone interact. energy: -0.656 local terms energy: -224.519833 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -53.823 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -620.735210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.735210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.735210 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -176.266 Base-Backbone interact. energy: 0.129 local terms energy: -222.851902 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -603.608123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.608123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.608123 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.545 local terms energy: -187.534382 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.526 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: 86 Temperature: 1.150000 Total energy: -497.436357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.436357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.436357 (E_RNA) where: Base-Base interactions energy: -309.834 where: short stacking energy: -143.341 Base-Backbone interact. energy: -2.133 local terms energy: -185.469167 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -345.890584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.890584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.890584 (E_RNA) where: Base-Base interactions energy: -182.616 where: short stacking energy: -80.422 Base-Backbone interact. energy: -0.748 local terms energy: -162.526600 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -19.530 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -235.536232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.536232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.536232 (E_RNA) where: Base-Base interactions energy: -99.596 where: short stacking energy: -72.744 Base-Backbone interact. energy: 1.271 local terms energy: -137.211377 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -199.247634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.247634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.247634 (E_RNA) where: Base-Base interactions energy: -62.345 where: short stacking energy: -47.681 Base-Backbone interact. energy: -0.429 local terms energy: -136.473268 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: 6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -185.412888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.412888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.412888 (E_RNA) where: Base-Base interactions energy: -52.084 where: short stacking energy: -29.344 Base-Backbone interact. energy: 0.342 local terms energy: -133.671493 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: 8.044 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: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -736.226648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.226648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.226648 (E_RNA) where: Base-Base interactions energy: -496.697 where: short stacking energy: -200.950 Base-Backbone interact. energy: 0.058 local terms energy: -239.587032 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -63.217 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -698.316621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.316621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.316621 (E_RNA) where: Base-Base interactions energy: -452.166 where: short stacking energy: -200.652 Base-Backbone interact. energy: -0.306 local terms energy: -245.844415 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -65.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -648.166793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.166793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.166793 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -180.601 Base-Backbone interact. energy: -2.592 local terms energy: -219.599279 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -616.549086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.549086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.549086 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -176.383 Base-Backbone interact. energy: -0.516 local terms energy: -205.323950 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -44.942 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -615.333029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.333029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.333029 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -157.096 Base-Backbone interact. energy: 0.849 local terms energy: -199.185997 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -514.302840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.302840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.302840 (E_RNA) where: Base-Base interactions energy: -315.230 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.871 local terms energy: -198.201822 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -328.927802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.927802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.927802 (E_RNA) where: Base-Base interactions energy: -181.404 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.430 local terms energy: -147.093726 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -221.238454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.238454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.238454 (E_RNA) where: Base-Base interactions energy: -73.008 where: short stacking energy: -52.612 Base-Backbone interact. energy: -0.622 local terms energy: -147.608627 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -193.380556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.380556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.380556 (E_RNA) where: Base-Base interactions energy: -71.811 where: short stacking energy: -54.721 Base-Backbone interact. energy: -0.336 local terms energy: -121.233890 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: 12.068 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -197.671647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.671647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.671647 (E_RNA) where: Base-Base interactions energy: -65.951 where: short stacking energy: -59.498 Base-Backbone interact. energy: 0.458 local terms energy: -132.178522 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -3.959 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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -742.307853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.307853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.307853 (E_RNA) where: Base-Base interactions energy: -498.247 where: short stacking energy: -222.053 Base-Backbone interact. energy: 1.140 local terms energy: -245.200722 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -66.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -692.747729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.747729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.747729 (E_RNA) where: Base-Base interactions energy: -449.558 where: short stacking energy: -205.247 Base-Backbone interact. energy: 3.374 local terms energy: -246.563813 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -71.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -650.612904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.612904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.612904 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -176.436 Base-Backbone interact. energy: -0.958 local terms energy: -235.113403 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -54.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -623.406794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.406794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.406794 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.973 local terms energy: -209.158201 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -572.785413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785413 (E_RNA) where: Base-Base interactions energy: -365.517 where: short stacking energy: -152.363 Base-Backbone interact. energy: -1.175 local terms energy: -206.093826 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.544 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -513.319401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.319401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.319401 (E_RNA) where: Base-Base interactions energy: -322.295 where: short stacking energy: -151.566 Base-Backbone interact. energy: 2.461 local terms energy: -193.485598 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -44.952 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -329.457941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.457941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.457941 (E_RNA) where: Base-Base interactions energy: -167.355 where: short stacking energy: -79.709 Base-Backbone interact. energy: -0.870 local terms energy: -161.232249 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -7.010 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: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -207.617070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.617070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.617070 (E_RNA) where: Base-Base interactions energy: -67.711 where: short stacking energy: -51.704 Base-Backbone interact. energy: 1.007 local terms energy: -140.913441 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -4.415 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -198.995756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.995756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.995756 (E_RNA) where: Base-Base interactions energy: -79.355 where: short stacking energy: -52.349 Base-Backbone interact. energy: -0.479 local terms energy: -119.162041 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.040 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -187.138144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.138144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.138144 (E_RNA) where: Base-Base interactions energy: -50.343 where: short stacking energy: -48.309 Base-Backbone interact. energy: -0.596 local terms energy: -136.198490 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -3.122 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -757.050535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.050535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.050535 (E_RNA) where: Base-Base interactions energy: -504.783 where: short stacking energy: -217.368 Base-Backbone interact. energy: -0.911 local terms energy: -251.356714 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -704.911202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.911202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.911202 (E_RNA) where: Base-Base interactions energy: -455.779 where: short stacking energy: -206.363 Base-Backbone interact. energy: -0.861 local terms energy: -248.270830 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -646.233155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.233155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.233155 (E_RNA) where: Base-Base interactions energy: -450.608 where: short stacking energy: -187.276 Base-Backbone interact. energy: -0.782 local terms energy: -194.843208 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -58.979 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -646.399793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.399793 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -183.299 Base-Backbone interact. energy: -1.164 local terms energy: -215.656397 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -570.360085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.360085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360085 (E_RNA) where: Base-Base interactions energy: -378.213 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.515 local terms energy: -191.632299 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -52.802 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -500.063940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.063940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.063940 (E_RNA) where: Base-Base interactions energy: -315.212 where: short stacking energy: -138.468 Base-Backbone interact. energy: -1.139 local terms energy: -183.712267 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -41.366 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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -351.940432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.940432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.940432 (E_RNA) where: Base-Base interactions energy: -217.936 where: short stacking energy: -87.956 Base-Backbone interact. energy: 0.052 local terms energy: -134.056883 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -226.937759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.937759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.937759 (E_RNA) where: Base-Base interactions energy: -62.980 where: short stacking energy: -58.592 Base-Backbone interact. energy: -0.991 local terms energy: -162.967128 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -215.701557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.701557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.701557 (E_RNA) where: Base-Base interactions energy: -77.250 where: short stacking energy: -55.711 Base-Backbone interact. energy: 1.530 local terms energy: -139.981100 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -200.134698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.134698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.134698 (E_RNA) where: Base-Base interactions energy: -61.463 where: short stacking energy: -48.232 Base-Backbone interact. energy: 0.519 local terms energy: -139.190476 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: 5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -757.193903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.193903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.193903 (E_RNA) where: Base-Base interactions energy: -522.316 where: short stacking energy: -220.547 Base-Backbone interact. energy: -1.913 local terms energy: -232.965286 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -63.722 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: 90 Temperature: 0.950000 Total energy: -703.445114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.445114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.445114 (E_RNA) where: Base-Base interactions energy: -461.555 where: short stacking energy: -206.358 Base-Backbone interact. energy: -1.137 local terms energy: -240.752309 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -71.211 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -674.124942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.124942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.124942 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -180.657 Base-Backbone interact. energy: -2.288 local terms energy: -227.231267 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -63.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -630.399475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.399475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.399475 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -185.242 Base-Backbone interact. energy: 0.578 local terms energy: -204.111668 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -568.958798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.958798 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -179.695 Base-Backbone interact. energy: -1.074 local terms energy: -197.513584 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -514.179678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.179678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.179678 (E_RNA) where: Base-Base interactions energy: -325.270 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.996 local terms energy: -187.913174 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -39.609 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -337.721538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.721538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.721538 (E_RNA) where: Base-Base interactions energy: -180.175 where: short stacking energy: -81.168 Base-Backbone interact. energy: -1.712 local terms energy: -155.834118 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -22.549 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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -208.480774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.480774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.480774 (E_RNA) where: Base-Base interactions energy: -64.437 where: short stacking energy: -44.327 Base-Backbone interact. energy: -1.204 local terms energy: -142.839485 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -205.318124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.318124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.318124 (E_RNA) where: Base-Base interactions energy: -57.214 where: short stacking energy: -55.000 Base-Backbone interact. energy: 0.165 local terms energy: -148.268636 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: 2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -195.567102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.567102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.567102 (E_RNA) where: Base-Base interactions energy: -72.288 where: short stacking energy: -60.076 Base-Backbone interact. energy: -0.993 local terms energy: -122.286421 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: 5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -748.893774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.893774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.893774 (E_RNA) where: Base-Base interactions energy: -518.220 where: short stacking energy: -207.137 Base-Backbone interact. energy: -1.576 local terms energy: -229.098493 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -670.307230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.307230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.307230 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -181.564 Base-Backbone interact. energy: -2.823 local terms energy: -224.815484 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -684.323467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.323467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.323467 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -183.889 Base-Backbone interact. energy: -0.551 local terms energy: -237.022541 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -628.569749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.569749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.569749 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.149 local terms energy: -212.595598 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -557.553645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.553645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553645 (E_RNA) where: Base-Base interactions energy: -354.907 where: short stacking energy: -144.055 Base-Backbone interact. energy: -1.226 local terms energy: -201.421347 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -480.086150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.086150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.086150 (E_RNA) where: Base-Base interactions energy: -280.800 where: short stacking energy: -127.147 Base-Backbone interact. energy: 4.464 local terms energy: -203.750282 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -308.304254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.304254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.304254 (E_RNA) where: Base-Base interactions energy: -172.066 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.222 local terms energy: -136.015983 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -219.988278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.988278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.988278 (E_RNA) where: Base-Base interactions energy: -87.499 where: short stacking energy: -62.222 Base-Backbone interact. energy: -0.667 local terms energy: -131.822822 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -198.731246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.731246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.731246 (E_RNA) where: Base-Base interactions energy: -77.800 where: short stacking energy: -66.948 Base-Backbone interact. energy: 1.422 local terms energy: -122.353463 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: 6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -201.078360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.078360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.078360 (E_RNA) where: Base-Base interactions energy: -86.476 where: short stacking energy: -62.811 Base-Backbone interact. energy: 0.732 local terms energy: -115.334420 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: 11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -765.077049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.077049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.077049 (E_RNA) where: Base-Base interactions energy: -521.681 where: short stacking energy: -225.882 Base-Backbone interact. energy: 0.019 local terms energy: -243.415299 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -68.266 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: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -662.148844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.148844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.148844 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -188.818 Base-Backbone interact. energy: -1.080 local terms energy: -222.351949 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -674.667925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.667925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.667925 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -195.247 Base-Backbone interact. energy: -1.735 local terms energy: -232.514441 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -625.531366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.531366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.531366 (E_RNA) where: Base-Base interactions energy: -401.431 where: short stacking energy: -186.619 Base-Backbone interact. energy: -0.911 local terms energy: -223.189251 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -55.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -541.334159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.334159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.334159 (E_RNA) where: Base-Base interactions energy: -338.669 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.704 local terms energy: -201.960794 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -51.943 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -488.567142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.567142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.567142 (E_RNA) where: Base-Base interactions energy: -304.469 where: short stacking energy: -130.934 Base-Backbone interact. energy: -0.479 local terms energy: -183.619505 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -312.348909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.348909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.348909 (E_RNA) where: Base-Base interactions energy: -157.784 where: short stacking energy: -91.823 Base-Backbone interact. energy: -1.739 local terms energy: -152.825978 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -217.596656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.596656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.596656 (E_RNA) where: Base-Base interactions energy: -81.469 where: short stacking energy: -68.707 Base-Backbone interact. energy: -0.719 local terms energy: -135.409157 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -257.415524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.415524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.415524 (E_RNA) where: Base-Base interactions energy: -118.758 where: short stacking energy: -70.017 Base-Backbone interact. energy: -1.315 local terms energy: -137.342766 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -199.335221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.335221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.335221 (E_RNA) where: Base-Base interactions energy: -76.995 where: short stacking energy: -64.023 Base-Backbone interact. energy: 0.183 local terms energy: -122.522715 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -754.345770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.345770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.345770 (E_RNA) where: Base-Base interactions energy: -501.790 where: short stacking energy: -216.966 Base-Backbone interact. energy: -1.499 local terms energy: -251.056884 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -681.240671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.240671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.240671 (E_RNA) where: Base-Base interactions energy: -464.632 where: short stacking energy: -197.289 Base-Backbone interact. energy: -1.795 local terms energy: -214.813432 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -685.678626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.678626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.678626 (E_RNA) where: Base-Base interactions energy: -470.342 where: short stacking energy: -214.102 Base-Backbone interact. energy: -0.179 local terms energy: -215.157586 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -629.327105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.327105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.327105 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -180.313 Base-Backbone interact. energy: -0.312 local terms energy: -218.475241 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -564.270172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.270172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.270172 (E_RNA) where: Base-Base interactions energy: -370.189 where: short stacking energy: -148.395 Base-Backbone interact. energy: 2.738 local terms energy: -196.818749 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -49.007 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -510.123440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.123440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.123440 (E_RNA) where: Base-Base interactions energy: -317.328 where: short stacking energy: -151.269 Base-Backbone interact. energy: -1.140 local terms energy: -191.655340 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -45.786 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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -358.136994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.136994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.136994 (E_RNA) where: Base-Base interactions energy: -214.434 where: short stacking energy: -89.108 Base-Backbone interact. energy: -0.742 local terms energy: -142.960585 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -290.707283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.707283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.707283 (E_RNA) where: Base-Base interactions energy: -143.431 where: short stacking energy: -82.742 Base-Backbone interact. energy: 1.523 local terms energy: -148.798807 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -200.510369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.510369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.510369 (E_RNA) where: Base-Base interactions energy: -68.760 where: short stacking energy: -48.831 Base-Backbone interact. energy: -0.968 local terms energy: -130.782258 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -184.358276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.358276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.358276 (E_RNA) where: Base-Base interactions energy: -51.653 where: short stacking energy: -42.411 Base-Backbone interact. energy: -0.957 local terms energy: -131.749016 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: 2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -689.959550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.959550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.959550 (E_RNA) where: Base-Base interactions energy: -463.467 where: short stacking energy: -194.757 Base-Backbone interact. energy: -0.331 local terms energy: -226.162176 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -56.535 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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -723.014402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.014402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.014402 (E_RNA) where: Base-Base interactions energy: -477.688 where: short stacking energy: -206.261 Base-Backbone interact. energy: -1.107 local terms energy: -244.219053 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -74.178 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -663.279225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.279225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.279225 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -189.618 Base-Backbone interact. energy: -0.201 local terms energy: -234.674219 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -67.059 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: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -595.276744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.276744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.276744 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -175.178 Base-Backbone interact. energy: -0.760 local terms energy: -195.938895 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -573.826951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.826951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826951 (E_RNA) where: Base-Base interactions energy: -358.709 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.808 local terms energy: -214.310201 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -49.706 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -519.858835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.858835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.858835 (E_RNA) where: Base-Base interactions energy: -315.369 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.411 local terms energy: -204.078664 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -292.505970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.505970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.505970 (E_RNA) where: Base-Base interactions energy: -138.229 where: short stacking energy: -87.004 Base-Backbone interact. energy: -1.610 local terms energy: -152.667286 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -291.325798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.325798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.325798 (E_RNA) where: Base-Base interactions energy: -144.645 where: short stacking energy: -87.246 Base-Backbone interact. energy: -0.949 local terms energy: -145.731735 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -215.668747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.668747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.668747 (E_RNA) where: Base-Base interactions energy: -76.684 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.825 local terms energy: -138.160012 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -170.493651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.493651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.493651 (E_RNA) where: Base-Base interactions energy: -56.867 where: short stacking energy: -48.774 Base-Backbone interact. energy: 1.807 local terms energy: -115.433966 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -20.571 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: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -701.431445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.431445 (E_RNA) where: Base-Base interactions energy: -456.506 where: short stacking energy: -204.096 Base-Backbone interact. energy: -0.841 local terms energy: -244.084412 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -731.186848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.186848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.186848 (E_RNA) where: Base-Base interactions energy: -492.336 where: short stacking energy: -203.062 Base-Backbone interact. energy: -0.492 local terms energy: -238.358041 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -62.239 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -665.841599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.841599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.841599 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -185.103 Base-Backbone interact. energy: -0.801 local terms energy: -227.765200 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -603.960501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960501 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.384 local terms energy: -207.972170 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -540.481421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.481421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481421 (E_RNA) where: Base-Base interactions energy: -342.205 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.421 local terms energy: -197.855312 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -508.091723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.091723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.091723 (E_RNA) where: Base-Base interactions energy: -314.069 where: short stacking energy: -137.799 Base-Backbone interact. energy: 1.075 local terms energy: -195.098156 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -304.755505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.755505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.755505 (E_RNA) where: Base-Base interactions energy: -144.344 where: short stacking energy: -88.359 Base-Backbone interact. energy: -0.625 local terms energy: -159.786500 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -247.738039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.738039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.738039 (E_RNA) where: Base-Base interactions energy: -120.860 where: short stacking energy: -70.698 Base-Backbone interact. energy: 1.193 local terms energy: -128.070759 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: 1.083 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: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -197.442326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.442326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.442326 (E_RNA) where: Base-Base interactions energy: -57.966 where: short stacking energy: -45.886 Base-Backbone interact. energy: -1.064 local terms energy: -138.412195 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: 4.630 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: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -197.200563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.200563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.200563 (E_RNA) where: Base-Base interactions energy: -93.678 where: short stacking energy: -53.210 Base-Backbone interact. energy: 0.638 local terms energy: -104.159873 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -749.105312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.105312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.105312 (E_RNA) where: Base-Base interactions energy: -505.387 where: short stacking energy: -212.751 Base-Backbone interact. energy: -0.234 local terms energy: -243.484675 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -70.113 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -677.921509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.921509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.921509 (E_RNA) where: Base-Base interactions energy: -443.173 where: short stacking energy: -197.070 Base-Backbone interact. energy: -1.097 local terms energy: -233.651762 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -631.000408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.000408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.000408 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -189.350 Base-Backbone interact. energy: -0.408 local terms energy: -214.570657 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -55.254 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -641.435652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.435652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.435652 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -177.701 Base-Backbone interact. energy: -2.415 local terms energy: -218.257357 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -58.552 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: 96 Temperature: 1.100000 Total energy: -548.282984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.282984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282984 (E_RNA) where: Base-Base interactions energy: -346.021 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.774 local terms energy: -201.487973 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -524.759799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.759799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.759799 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -125.822 Base-Backbone interact. energy: -0.362 local terms energy: -187.598862 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -30.483 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -304.735250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.735250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.735250 (E_RNA) where: Base-Base interactions energy: -140.623 where: short stacking energy: -79.816 Base-Backbone interact. energy: 0.218 local terms energy: -164.329973 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -256.532154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.532154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.532154 (E_RNA) where: Base-Base interactions energy: -118.334 where: short stacking energy: -72.140 Base-Backbone interact. energy: -0.576 local terms energy: -137.622091 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -205.787158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.787158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.787158 (E_RNA) where: Base-Base interactions energy: -62.986 where: short stacking energy: -53.033 Base-Backbone interact. energy: -0.464 local terms energy: -142.337772 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: 4.812 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -181.884804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.884804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.884804 (E_RNA) where: Base-Base interactions energy: -57.930 where: short stacking energy: -42.305 Base-Backbone interact. energy: -1.030 local terms energy: -122.924551 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -30.884 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: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -738.616358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.616358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.616358 (E_RNA) where: Base-Base interactions energy: -490.896 where: short stacking energy: -213.490 Base-Backbone interact. energy: -0.740 local terms energy: -246.979966 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -71.596 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: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -676.817189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.817189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.817189 (E_RNA) where: Base-Base interactions energy: -449.729 where: short stacking energy: -188.435 Base-Backbone interact. energy: 1.804 local terms energy: -228.891687 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -661.032994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.032994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.032994 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -187.570 Base-Backbone interact. energy: -0.344 local terms energy: -216.558742 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -54.865 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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -645.214417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.214417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.214417 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -180.521 Base-Backbone interact. energy: -1.245 local terms energy: -216.757086 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -559.791342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.791342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.791342 (E_RNA) where: Base-Base interactions energy: -353.294 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.495 local terms energy: -206.002054 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -43.791 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -532.344656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.344656 (E_RNA) where: Base-Base interactions energy: -316.296 where: short stacking energy: -150.777 Base-Backbone interact. energy: -1.111 local terms energy: -214.937670 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -288.375576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.375576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.375576 (E_RNA) where: Base-Base interactions energy: -151.959 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.392 local terms energy: -136.023768 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -24.957 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -220.033190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.033190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.033190 (E_RNA) where: Base-Base interactions energy: -80.290 where: short stacking energy: -55.011 Base-Backbone interact. energy: -1.505 local terms energy: -138.238987 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: 3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -266.574987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.574987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.574987 (E_RNA) where: Base-Base interactions energy: -126.545 where: short stacking energy: -58.836 Base-Backbone interact. energy: -1.037 local terms energy: -138.992694 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -19.460 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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -184.445641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.445641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.445641 (E_RNA) where: Base-Base interactions energy: -46.669 where: short stacking energy: -42.378 Base-Backbone interact. energy: -0.021 local terms energy: -137.754923 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: 3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -751.113394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.113394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.113394 (E_RNA) where: Base-Base interactions energy: -509.434 where: short stacking energy: -216.356 Base-Backbone interact. energy: -0.738 local terms energy: -240.941146 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -68.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -669.855388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.855388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.855388 (E_RNA) where: Base-Base interactions energy: -455.529 where: short stacking energy: -189.006 Base-Backbone interact. energy: -1.558 local terms energy: -212.768179 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -52.776 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -634.853536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.853536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.853536 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -174.396 Base-Backbone interact. energy: 0.049 local terms energy: -209.757612 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -638.123212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.123212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.123212 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -170.221 Base-Backbone interact. energy: -1.744 local terms energy: -214.255264 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -538.807543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.807543 (E_RNA) where: Base-Base interactions energy: -348.751 where: short stacking energy: -144.245 Base-Backbone interact. energy: -0.511 local terms energy: -189.545822 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -497.199048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.199048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.199048 (E_RNA) where: Base-Base interactions energy: -329.259 where: short stacking energy: -135.087 Base-Backbone interact. energy: -2.198 local terms energy: -165.741741 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -326.300167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.300167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.300167 (E_RNA) where: Base-Base interactions energy: -165.131 where: short stacking energy: -93.335 Base-Backbone interact. energy: -1.168 local terms energy: -160.001477 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -228.232332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.232332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.232332 (E_RNA) where: Base-Base interactions energy: -90.161 where: short stacking energy: -72.158 Base-Backbone interact. energy: -0.273 local terms energy: -137.798810 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -266.249570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.249570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.249570 (E_RNA) where: Base-Base interactions energy: -134.074 where: short stacking energy: -68.567 Base-Backbone interact. energy: -0.029 local terms energy: -132.146347 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -200.066255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.066255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.066255 (E_RNA) where: Base-Base interactions energy: -76.978 where: short stacking energy: -50.996 Base-Backbone interact. energy: 0.366 local terms energy: -123.454734 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -738.215775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.215775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.215775 (E_RNA) where: Base-Base interactions energy: -502.003 where: short stacking energy: -211.307 Base-Backbone interact. energy: -0.896 local terms energy: -235.316814 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -68.619 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -643.432447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.432447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.432447 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -182.205 Base-Backbone interact. energy: -0.504 local terms energy: -228.184093 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -49.163 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -653.402379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.402379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.402379 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -182.880 Base-Backbone interact. energy: -0.428 local terms energy: -219.754481 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -656.833280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.833280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.833280 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -196.244 Base-Backbone interact. energy: -0.357 local terms energy: -234.951901 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -544.163507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.163507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.163507 (E_RNA) where: Base-Base interactions energy: -342.699 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.307 local terms energy: -201.157811 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -529.604074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.604074 (E_RNA) where: Base-Base interactions energy: -341.640 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.825 local terms energy: -187.139239 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -298.934337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.934337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.934337 (E_RNA) where: Base-Base interactions energy: -145.964 where: short stacking energy: -76.540 Base-Backbone interact. energy: -1.120 local terms energy: -151.850228 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -224.584106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.584106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.584106 (E_RNA) where: Base-Base interactions energy: -72.982 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.156 local terms energy: -151.446203 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -192.693416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.693416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.693416 (E_RNA) where: Base-Base interactions energy: -59.769 where: short stacking energy: -51.740 Base-Backbone interact. energy: -1.222 local terms energy: -131.701805 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.537 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -198.267483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.267483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.267483 (E_RNA) where: Base-Base interactions energy: -81.392 where: short stacking energy: -52.513 Base-Backbone interact. energy: 1.511 local terms energy: -118.386298 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: 7.686 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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -754.456028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.456028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.456028 (E_RNA) where: Base-Base interactions energy: -511.367 where: short stacking energy: -215.305 Base-Backbone interact. energy: -1.014 local terms energy: -242.075418 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -71.856 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -651.865369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.865369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.865369 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -192.194 Base-Backbone interact. energy: -0.649 local terms energy: -217.153522 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -649.130509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.130509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.130509 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -187.395 Base-Backbone interact. energy: -0.103 local terms energy: -221.055210 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -64.148 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: 100 Temperature: 1.050000 Total energy: -617.537609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.537609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.537609 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -168.199 Base-Backbone interact. energy: -1.798 local terms energy: -199.591751 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -25.607 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: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -548.887153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.887153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887153 (E_RNA) where: Base-Base interactions energy: -335.750 where: short stacking energy: -166.216 Base-Backbone interact. energy: 0.861 local terms energy: -213.997942 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -527.736224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.736224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.736224 (E_RNA) where: Base-Base interactions energy: -344.007 where: short stacking energy: -145.987 Base-Backbone interact. energy: 1.970 local terms energy: -185.699470 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -335.162467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.162467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.162467 (E_RNA) where: Base-Base interactions energy: -152.105 where: short stacking energy: -89.941 Base-Backbone interact. energy: 1.399 local terms energy: -184.456062 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -242.417871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.417871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.417871 (E_RNA) where: Base-Base interactions energy: -103.088 where: short stacking energy: -71.552 Base-Backbone interact. energy: 1.383 local terms energy: -140.712360 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -200.520862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.520862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.520862 (E_RNA) where: Base-Base interactions energy: -63.959 where: short stacking energy: -48.363 Base-Backbone interact. energy: -0.920 local terms energy: -135.641763 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: 13.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -203.654924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.654924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.654924 (E_RNA) where: Base-Base interactions energy: -65.708 where: short stacking energy: -57.282 Base-Backbone interact. energy: 0.436 local terms energy: -138.383497 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -741.311118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.311118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.311118 (E_RNA) where: Base-Base interactions energy: -504.306 where: short stacking energy: -212.329 Base-Backbone interact. energy: -0.737 local terms energy: -236.268138 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -625.751972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.751972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.751972 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -177.638 Base-Backbone interact. energy: -1.340 local terms energy: -212.895903 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -55.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -684.796115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.796115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.796115 (E_RNA) where: Base-Base interactions energy: -458.028 where: short stacking energy: -204.580 Base-Backbone interact. energy: 0.099 local terms energy: -226.867060 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -62.792 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -612.596024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.596024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.596024 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -155.897 Base-Backbone interact. energy: -1.097 local terms energy: -201.185367 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.919 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -541.611996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.611996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.611996 (E_RNA) where: Base-Base interactions energy: -343.221 where: short stacking energy: -161.832 Base-Backbone interact. energy: -1.191 local terms energy: -197.199938 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -45.116 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: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -535.033128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.033128 (E_RNA) where: Base-Base interactions energy: -353.305 where: short stacking energy: -151.337 Base-Backbone interact. energy: 0.445 local terms energy: -182.173347 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -22.291 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -327.457709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.457709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.457709 (E_RNA) where: Base-Base interactions energy: -180.957 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.228 local terms energy: -146.272976 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -23.650 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -210.350394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.350394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.350394 (E_RNA) where: Base-Base interactions energy: -75.666 where: short stacking energy: -53.779 Base-Backbone interact. energy: 1.093 local terms energy: -135.776587 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -260.688828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.688828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.688828 (E_RNA) where: Base-Base interactions energy: -124.903 where: short stacking energy: -63.511 Base-Backbone interact. energy: -1.044 local terms energy: -134.741667 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -9.623 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: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -194.902266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.902266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.902266 (E_RNA) where: Base-Base interactions energy: -61.637 where: short stacking energy: -38.652 Base-Backbone interact. energy: 6.231 local terms energy: -139.496356 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: 1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -762.486884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.486884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.486884 (E_RNA) where: Base-Base interactions energy: -526.133 where: short stacking energy: -209.689 Base-Backbone interact. energy: -1.321 local terms energy: -235.032563 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -65.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -633.587773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.587773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.587773 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -191.380 Base-Backbone interact. energy: -0.717 local terms energy: -228.860790 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -54.120 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: 102 Temperature: 1.000000 Total energy: -665.685878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.685878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.685878 (E_RNA) where: Base-Base interactions energy: -445.407 where: short stacking energy: -199.079 Base-Backbone interact. energy: 0.693 local terms energy: -220.971233 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -65.081 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: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -597.525442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.525442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525442 (E_RNA) where: Base-Base interactions energy: -371.069 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.361 local terms energy: -226.095648 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -51.533 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -578.575856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.575856 (E_RNA) where: Base-Base interactions energy: -383.246 where: short stacking energy: -172.074 Base-Backbone interact. energy: 5.247 local terms energy: -200.577570 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -538.311158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.311158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.311158 (E_RNA) where: Base-Base interactions energy: -341.824 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.851 local terms energy: -195.636939 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -39.584 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -307.455622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.455622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.455622 (E_RNA) where: Base-Base interactions energy: -151.974 where: short stacking energy: -79.898 Base-Backbone interact. energy: 0.072 local terms energy: -155.553223 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -10.545 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -233.517863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.517863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.517863 (E_RNA) where: Base-Base interactions energy: -99.494 where: short stacking energy: -73.859 Base-Backbone interact. energy: 0.284 local terms energy: -134.308059 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -227.729520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.729520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.729520 (E_RNA) where: Base-Base interactions energy: -99.961 where: short stacking energy: -65.499 Base-Backbone interact. energy: -0.700 local terms energy: -127.068607 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -9.450 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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -190.920869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.920869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.920869 (E_RNA) where: Base-Base interactions energy: -64.126 where: short stacking energy: -55.503 Base-Backbone interact. energy: -1.597 local terms energy: -125.197705 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: 8.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -767.738457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.738457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.738457 (E_RNA) where: Base-Base interactions energy: -526.311 where: short stacking energy: -222.340 Base-Backbone interact. energy: -0.460 local terms energy: -240.967014 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -69.551 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -679.047531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.047531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.047531 (E_RNA) where: Base-Base interactions energy: -440.966 where: short stacking energy: -198.451 Base-Backbone interact. energy: -1.377 local terms energy: -236.704014 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -66.306 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -623.347721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.347721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.347721 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.956 local terms energy: -208.893357 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -595.167374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167374 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -172.790 Base-Backbone interact. energy: 0.688 local terms energy: -213.000153 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -57.061 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -573.381466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.381466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.381466 (E_RNA) where: Base-Base interactions energy: -358.547 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.297 local terms energy: -214.537963 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -521.228215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.228215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228215 (E_RNA) where: Base-Base interactions energy: -348.701 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.980 local terms energy: -171.547373 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -33.843 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: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -309.596781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.596781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.596781 (E_RNA) where: Base-Base interactions energy: -147.652 where: short stacking energy: -85.276 Base-Backbone interact. energy: 2.465 local terms energy: -164.409557 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -310.063253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.063253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.063253 (E_RNA) where: Base-Base interactions energy: -176.078 where: short stacking energy: -96.586 Base-Backbone interact. energy: 2.781 local terms energy: -136.766691 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -10.610 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: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -223.530472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.530472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.530472 (E_RNA) where: Base-Base interactions energy: -83.932 where: short stacking energy: -59.998 Base-Backbone interact. energy: 1.164 local terms energy: -140.762810 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: 3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -189.359621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.359621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.359621 (E_RNA) where: Base-Base interactions energy: -83.792 where: short stacking energy: -57.143 Base-Backbone interact. energy: 0.263 local terms energy: -105.830806 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: 10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -736.423781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.423781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.423781 (E_RNA) where: Base-Base interactions energy: -519.705 where: short stacking energy: -202.959 Base-Backbone interact. energy: -1.374 local terms energy: -215.345745 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -683.634949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.634949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.634949 (E_RNA) where: Base-Base interactions energy: -442.393 where: short stacking energy: -202.048 Base-Backbone interact. energy: 0.939 local terms energy: -242.181357 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -629.939164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.939164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.939164 (E_RNA) where: Base-Base interactions energy: -397.381 where: short stacking energy: -185.082 Base-Backbone interact. energy: -3.362 local terms energy: -229.195370 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -36.803 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: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -609.604255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.604255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.604255 (E_RNA) where: Base-Base interactions energy: -376.764 where: short stacking energy: -177.814 Base-Backbone interact. energy: -0.847 local terms energy: -231.993171 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -28.498 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -568.480928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.480928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.480928 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -167.738 Base-Backbone interact. energy: 1.760 local terms energy: -193.502455 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -536.178800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.178800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.178800 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -159.047 Base-Backbone interact. energy: 4.135 local terms energy: -187.146775 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -24.280 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -322.917132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.917132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.917132 (E_RNA) where: Base-Base interactions energy: -173.144 where: short stacking energy: -89.658 Base-Backbone interact. energy: 1.489 local terms energy: -151.262595 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -28.228 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -290.413429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.413429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.413429 (E_RNA) where: Base-Base interactions energy: -146.170 where: short stacking energy: -69.230 Base-Backbone interact. energy: -0.469 local terms energy: -143.774961 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -215.528120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.528120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.528120 (E_RNA) where: Base-Base interactions energy: -90.072 where: short stacking energy: -59.507 Base-Backbone interact. energy: -0.694 local terms energy: -124.762068 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: 3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -229.098421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.098421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.098421 (E_RNA) where: Base-Base interactions energy: -98.251 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.177 local terms energy: -130.669751 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -753.995942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.995942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.995942 (E_RNA) where: Base-Base interactions energy: -508.721 where: short stacking energy: -210.397 Base-Backbone interact. energy: -0.852 local terms energy: -244.422932 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -682.847266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.847266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.847266 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -197.208 Base-Backbone interact. energy: -0.431 local terms energy: -242.395741 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -618.235086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.235086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.235086 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -181.215 Base-Backbone interact. energy: -0.440 local terms energy: -216.983048 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -632.989682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.989682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.989682 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -186.483 Base-Backbone interact. energy: 0.687 local terms energy: -218.648229 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -583.391564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.391564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.391564 (E_RNA) where: Base-Base interactions energy: -376.492 where: short stacking energy: -178.399 Base-Backbone interact. energy: -0.717 local terms energy: -206.182201 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -544.123698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.123698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.123698 (E_RNA) where: Base-Base interactions energy: -338.783 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.731 local terms energy: -204.609796 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -29.926 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -310.168298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.168298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.168298 (E_RNA) where: Base-Base interactions energy: -169.640 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.205 local terms energy: -140.323736 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -289.485860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.485860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.485860 (E_RNA) where: Base-Base interactions energy: -140.256 where: short stacking energy: -76.951 Base-Backbone interact. energy: -0.877 local terms energy: -148.352634 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -221.267238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.267238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.267238 (E_RNA) where: Base-Base interactions energy: -97.236 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.361 local terms energy: -123.670676 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: 6.227 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: 105 Temperature: 1.350000 Total energy: -198.975783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.975783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.975783 (E_RNA) where: Base-Base interactions energy: -75.234 where: short stacking energy: -60.805 Base-Backbone interact. energy: 1.315 local terms energy: -125.057026 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: 4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -748.739360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.739360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.739360 (E_RNA) where: Base-Base interactions energy: -500.038 where: short stacking energy: -210.380 Base-Backbone interact. energy: -2.460 local terms energy: -246.241930 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -699.604886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.604886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.604886 (E_RNA) where: Base-Base interactions energy: -446.723 where: short stacking energy: -201.197 Base-Backbone interact. energy: -0.239 local terms energy: -252.642765 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -629.815585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.815585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.815585 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.893 local terms energy: -227.273547 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -592.040949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.040949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.040949 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.501 local terms energy: -214.424213 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -585.773760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773760 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.093 local terms energy: -203.612185 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -49.533 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -557.447348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.447348 (E_RNA) where: Base-Base interactions energy: -371.329 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.413 local terms energy: -185.706034 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -31.030 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: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -366.955202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.955202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.955202 (E_RNA) where: Base-Base interactions energy: -197.685 where: short stacking energy: -100.507 Base-Backbone interact. energy: 0.217 local terms energy: -169.487639 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -15.406 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -288.186394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.186394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.186394 (E_RNA) where: Base-Base interactions energy: -141.301 where: short stacking energy: -69.160 Base-Backbone interact. energy: -0.579 local terms energy: -146.305963 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -197.957281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.957281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.957281 (E_RNA) where: Base-Base interactions energy: -82.391 where: short stacking energy: -53.489 Base-Backbone interact. energy: 2.755 local terms energy: -118.320949 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: 5.730 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -177.808842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.808842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.808842 (E_RNA) where: Base-Base interactions energy: -58.383 where: short stacking energy: -39.788 Base-Backbone interact. energy: -1.620 local terms energy: -117.806174 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: 14.423 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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -749.500939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.500939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.500939 (E_RNA) where: Base-Base interactions energy: -506.225 where: short stacking energy: -214.971 Base-Backbone interact. energy: -0.755 local terms energy: -242.520732 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -65.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -639.005173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.005173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.005173 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -185.118 Base-Backbone interact. energy: -0.933 local terms energy: -225.259028 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -51.251 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: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -693.206974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.206974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.206974 (E_RNA) where: Base-Base interactions energy: -468.408 where: short stacking energy: -217.477 Base-Backbone interact. energy: -0.757 local terms energy: -224.041783 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -72.247 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -600.664282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.664282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664282 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.248 local terms energy: -201.422177 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -545.756446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.756446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.756446 (E_RNA) where: Base-Base interactions energy: -340.782 where: short stacking energy: -172.251 Base-Backbone interact. energy: -1.123 local terms energy: -203.852354 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -45.658 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -526.646361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.646361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.646361 (E_RNA) where: Base-Base interactions energy: -337.420 where: short stacking energy: -141.504 Base-Backbone interact. energy: -1.216 local terms energy: -188.010001 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -342.503586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.503586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.503586 (E_RNA) where: Base-Base interactions energy: -184.942 where: short stacking energy: -85.244 Base-Backbone interact. energy: -0.025 local terms energy: -157.536712 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -247.320718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.320718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.320718 (E_RNA) where: Base-Base interactions energy: -98.082 where: short stacking energy: -62.306 Base-Backbone interact. energy: 0.946 local terms energy: -150.184310 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -223.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.002746 (E_RNA) where: Base-Base interactions energy: -93.493 where: short stacking energy: -74.105 Base-Backbone interact. energy: -0.528 local terms energy: -128.981117 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -193.401228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.401228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.401228 (E_RNA) where: Base-Base interactions energy: -49.544 where: short stacking energy: -34.674 Base-Backbone interact. energy: 5.509 local terms energy: -149.365852 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: 4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -739.955063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.955063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.955063 (E_RNA) where: Base-Base interactions energy: -502.868 where: short stacking energy: -204.191 Base-Backbone interact. energy: -1.082 local terms energy: -236.005120 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -63.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -661.371570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.371570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.371570 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -194.437 Base-Backbone interact. energy: -0.648 local terms energy: -229.771716 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -62.017 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -662.655448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.655448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.655448 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -204.661 Base-Backbone interact. energy: -1.501 local terms energy: -228.538337 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -622.937436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.937436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.937436 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -169.014 Base-Backbone interact. energy: 1.041 local terms energy: -215.744478 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -54.217 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -560.245888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245888 (E_RNA) where: Base-Base interactions energy: -346.269 where: short stacking energy: -148.307 Base-Backbone interact. energy: 1.282 local terms energy: -215.258656 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -539.753809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.753809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.753809 (E_RNA) where: Base-Base interactions energy: -337.747 where: short stacking energy: -152.963 Base-Backbone interact. energy: -3.606 local terms energy: -198.401484 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -326.766751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.766751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.766751 (E_RNA) where: Base-Base interactions energy: -162.531 where: short stacking energy: -93.217 Base-Backbone interact. energy: 0.226 local terms energy: -164.461682 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -19.038 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: 108 Temperature: 1.250000 Total energy: -244.844384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.844384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.844384 (E_RNA) where: Base-Base interactions energy: -113.630 where: short stacking energy: -66.895 Base-Backbone interact. energy: 4.582 local terms energy: -135.796304 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -199.863648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.863648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.863648 (E_RNA) where: Base-Base interactions energy: -69.003 where: short stacking energy: -39.408 Base-Backbone interact. energy: -0.789 local terms energy: -130.071852 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: 8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -198.423432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.423432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.423432 (E_RNA) where: Base-Base interactions energy: -57.890 where: short stacking energy: -51.995 Base-Backbone interact. energy: -1.013 local terms energy: -139.520381 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -747.039835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.039835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.039835 (E_RNA) where: Base-Base interactions energy: -508.027 where: short stacking energy: -208.585 Base-Backbone interact. energy: -1.007 local terms energy: -238.005323 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -66.280 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: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -698.533445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.533445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.533445 (E_RNA) where: Base-Base interactions energy: -458.273 where: short stacking energy: -190.759 Base-Backbone interact. energy: -1.956 local terms energy: -238.304144 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -643.455565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.455565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.455565 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -177.414 Base-Backbone interact. energy: -1.169 local terms energy: -223.396001 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -617.760683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.760683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.760683 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -180.197 Base-Backbone interact. energy: -0.107 local terms energy: -185.192909 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -48.856 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -560.453748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.453748 (E_RNA) where: Base-Base interactions energy: -357.117 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.429 local terms energy: -202.907722 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -548.259908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.259908 (E_RNA) where: Base-Base interactions energy: -363.057 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.629 local terms energy: -184.574085 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -325.122274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.122274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.122274 (E_RNA) where: Base-Base interactions energy: -155.112 where: short stacking energy: -87.143 Base-Backbone interact. energy: 8.316 local terms energy: -178.326059 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -208.481958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.481958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.481958 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -39.894 Base-Backbone interact. energy: 1.682 local terms energy: -151.666391 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -207.980485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.980485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.980485 (E_RNA) where: Base-Base interactions energy: -72.632 where: short stacking energy: -57.875 Base-Backbone interact. energy: -0.284 local terms energy: -135.064404 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -200.797331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.797331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.797331 (E_RNA) where: Base-Base interactions energy: -72.637 where: short stacking energy: -53.479 Base-Backbone interact. energy: -0.766 local terms energy: -127.393688 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: 6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -748.091793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.091793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.091793 (E_RNA) where: Base-Base interactions energy: -499.202 where: short stacking energy: -211.637 Base-Backbone interact. energy: -1.035 local terms energy: -247.854298 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -66.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -703.499674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.499674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.499674 (E_RNA) where: Base-Base interactions energy: -470.759 where: short stacking energy: -209.747 Base-Backbone interact. energy: -1.164 local terms energy: -231.576389 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -645.282307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.282307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.282307 (E_RNA) where: Base-Base interactions energy: -448.033 where: short stacking energy: -182.200 Base-Backbone interact. energy: -0.622 local terms energy: -196.627214 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -49.641 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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -586.861758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.861758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861758 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -166.031 Base-Backbone interact. energy: -1.018 local terms energy: -200.090771 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -560.867637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.867637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.867637 (E_RNA) where: Base-Base interactions energy: -354.514 where: short stacking energy: -149.084 Base-Backbone interact. energy: 1.060 local terms energy: -207.413889 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -20.158 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -531.782006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.782006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.782006 (E_RNA) where: Base-Base interactions energy: -347.181 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.506 local terms energy: -184.095196 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -360.545545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.545545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.545545 (E_RNA) where: Base-Base interactions energy: -214.393 where: short stacking energy: -106.088 Base-Backbone interact. energy: -1.215 local terms energy: -144.937176 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -218.951271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.951271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.951271 (E_RNA) where: Base-Base interactions energy: -73.954 where: short stacking energy: -54.826 Base-Backbone interact. energy: -0.706 local terms energy: -144.291256 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -209.727897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.727897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.727897 (E_RNA) where: Base-Base interactions energy: -84.061 where: short stacking energy: -62.424 Base-Backbone interact. energy: 0.564 local terms energy: -126.230826 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -208.094211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.094211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.094211 (E_RNA) where: Base-Base interactions energy: -70.311 where: short stacking energy: -50.482 Base-Backbone interact. energy: 0.754 local terms energy: -138.537211 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: 4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -749.737363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.737363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.737363 (E_RNA) where: Base-Base interactions energy: -509.092 where: short stacking energy: -217.884 Base-Backbone interact. energy: -0.277 local terms energy: -240.368591 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -700.735485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.735485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.735485 (E_RNA) where: Base-Base interactions energy: -456.223 where: short stacking energy: -208.311 Base-Backbone interact. energy: -0.338 local terms energy: -244.174184 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -636.968498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.968498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.968498 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -183.876 Base-Backbone interact. energy: 0.189 local terms energy: -200.382927 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -588.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930433 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -186.304 Base-Backbone interact. energy: -1.390 local terms energy: -188.090544 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -560.807022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.807022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.807022 (E_RNA) where: Base-Base interactions energy: -387.004 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.229 local terms energy: -173.574064 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -41.615 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -532.777104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.777104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777104 (E_RNA) where: Base-Base interactions energy: -332.101 where: short stacking energy: -140.613 Base-Backbone interact. energy: 0.861 local terms energy: -201.536835 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -399.328481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.328481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.328481 (E_RNA) where: Base-Base interactions energy: -226.017 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.042 local terms energy: -173.268701 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -235.329040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.329040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.329040 (E_RNA) where: Base-Base interactions energy: -98.700 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.677 local terms energy: -135.951503 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -185.360350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.360350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.360350 (E_RNA) where: Base-Base interactions energy: -68.967 where: short stacking energy: -52.994 Base-Backbone interact. energy: -1.326 local terms energy: -115.067526 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: 11.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -191.432154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.432154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.432154 (E_RNA) where: Base-Base interactions energy: -69.748 where: short stacking energy: -49.037 Base-Backbone interact. energy: -1.955 local terms energy: -119.729230 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: 16.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -749.258220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.258220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.258220 (E_RNA) where: Base-Base interactions energy: -504.349 where: short stacking energy: -202.307 Base-Backbone interact. energy: -0.051 local terms energy: -244.858744 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -704.141222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.141222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.141222 (E_RNA) where: Base-Base interactions energy: -469.247 where: short stacking energy: -207.814 Base-Backbone interact. energy: 1.160 local terms energy: -236.054439 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -72.913 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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -656.706203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.706203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.706203 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -195.858 Base-Backbone interact. energy: 0.016 local terms energy: -215.030747 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -610.443794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.443794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.443794 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -179.942 Base-Backbone interact. energy: -0.985 local terms energy: -205.726450 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -581.666320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.666320 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.132 local terms energy: -201.601420 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -55.325 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: 112 Temperature: 1.150000 Total energy: -509.993668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.993668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.993668 (E_RNA) where: Base-Base interactions energy: -313.384 where: short stacking energy: -153.432 Base-Backbone interact. energy: 1.593 local terms energy: -198.202510 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -28.838 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -422.916993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.916993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.916993 (E_RNA) where: Base-Base interactions energy: -244.276 where: short stacking energy: -125.754 Base-Backbone interact. energy: -1.563 local terms energy: -177.077418 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -33.081 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: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -238.211183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.211183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.211183 (E_RNA) where: Base-Base interactions energy: -91.339 where: short stacking energy: -53.031 Base-Backbone interact. energy: 1.297 local terms energy: -148.169276 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.658 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: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -208.119983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.119983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.119983 (E_RNA) where: Base-Base interactions energy: -53.899 where: short stacking energy: -53.709 Base-Backbone interact. energy: 0.134 local terms energy: -154.355690 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -192.404222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.404222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.404222 (E_RNA) where: Base-Base interactions energy: -72.798 where: short stacking energy: -60.100 Base-Backbone interact. energy: -0.772 local terms energy: -118.834876 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: 4.838 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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -735.485613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.485613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.485613 (E_RNA) where: Base-Base interactions energy: -495.176 where: short stacking energy: -212.673 Base-Backbone interact. energy: 0.898 local terms energy: -241.207110 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -70.510 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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -698.087594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.087594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.087594 (E_RNA) where: Base-Base interactions energy: -451.167 where: short stacking energy: -209.646 Base-Backbone interact. energy: -0.282 local terms energy: -246.638123 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -631.874399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.874399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.874399 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.942 local terms energy: -209.146569 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -591.236499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236499 (E_RNA) where: Base-Base interactions energy: -367.218 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.340 local terms energy: -223.677826 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -57.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -578.953474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.953474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.953474 (E_RNA) where: Base-Base interactions energy: -371.634 where: short stacking energy: -150.794 Base-Backbone interact. energy: -1.263 local terms energy: -206.056690 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -486.021675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.021675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.021675 (E_RNA) where: Base-Base interactions energy: -282.545 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.410 local terms energy: -203.067049 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -417.988117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.988117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.988117 (E_RNA) where: Base-Base interactions energy: -271.392 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.344 local terms energy: -146.251910 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -19.747 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -209.779693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.779693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.779693 (E_RNA) where: Base-Base interactions energy: -76.050 where: short stacking energy: -46.144 Base-Backbone interact. energy: 0.807 local terms energy: -134.536802 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -229.879854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.879854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.879854 (E_RNA) where: Base-Base interactions energy: -81.733 where: short stacking energy: -52.471 Base-Backbone interact. energy: 0.281 local terms energy: -148.427640 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -8.934 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -203.776011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.776011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.776011 (E_RNA) where: Base-Base interactions energy: -80.526 where: short stacking energy: -60.739 Base-Backbone interact. energy: 0.840 local terms energy: -124.090648 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -737.093714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.093714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.093714 (E_RNA) where: Base-Base interactions energy: -501.738 where: short stacking energy: -206.413 Base-Backbone interact. energy: -0.566 local terms energy: -234.789294 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -66.768 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -705.207599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.207599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.207599 (E_RNA) where: Base-Base interactions energy: -460.150 where: short stacking energy: -205.458 Base-Backbone interact. energy: -0.918 local terms energy: -244.140448 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -650.687558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.687558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.687558 (E_RNA) where: Base-Base interactions energy: -445.605 where: short stacking energy: -188.125 Base-Backbone interact. energy: 5.132 local terms energy: -210.214277 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -605.946665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.946665 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -166.163 Base-Backbone interact. energy: 0.845 local terms energy: -222.075443 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -560.697376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.697376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.697376 (E_RNA) where: Base-Base interactions energy: -369.490 where: short stacking energy: -147.768 Base-Backbone interact. energy: -2.301 local terms energy: -188.905609 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -519.358840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.358840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.358840 (E_RNA) where: Base-Base interactions energy: -344.638 where: short stacking energy: -136.058 Base-Backbone interact. energy: -0.186 local terms energy: -174.534690 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -438.622815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.622815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.622815 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.955 local terms energy: -169.797248 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -213.082063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.082063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.082063 (E_RNA) where: Base-Base interactions energy: -81.994 where: short stacking energy: -68.741 Base-Backbone interact. energy: 3.384 local terms energy: -134.471575 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: 5.472 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: 114 Temperature: 1.300000 Total energy: -210.261770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.261770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.261770 (E_RNA) where: Base-Base interactions energy: -79.970 where: short stacking energy: -65.282 Base-Backbone interact. energy: 0.266 local terms energy: -130.557856 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -20.597 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: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -194.362672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.362672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.362672 (E_RNA) where: Base-Base interactions energy: -75.552 where: short stacking energy: -63.906 Base-Backbone interact. energy: -0.572 local terms energy: -118.237989 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -757.115062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.115062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.115062 (E_RNA) where: Base-Base interactions energy: -515.687 where: short stacking energy: -221.194 Base-Backbone interact. energy: -0.153 local terms energy: -241.275262 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -700.257175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.257175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.257175 (E_RNA) where: Base-Base interactions energy: -467.843 where: short stacking energy: -211.034 Base-Backbone interact. energy: -1.479 local terms energy: -230.935151 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -649.582253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.582253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.582253 (E_RNA) where: Base-Base interactions energy: -425.020 where: short stacking energy: -190.896 Base-Backbone interact. energy: -0.525 local terms energy: -224.036594 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -56.719 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -606.299113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.299113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.299113 (E_RNA) where: Base-Base interactions energy: -397.732 where: short stacking energy: -178.078 Base-Backbone interact. energy: -0.457 local terms energy: -208.109972 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -54.594 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: 115 Temperature: 1.100000 Total energy: -581.123578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.123578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123578 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.406 local terms energy: -190.376891 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -490.948103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948103 (E_RNA) where: Base-Base interactions energy: -312.422 where: short stacking energy: -138.842 Base-Backbone interact. energy: 2.041 local terms energy: -180.567099 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -460.011940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.011940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.011940 (E_RNA) where: Base-Base interactions energy: -304.643 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.706 local terms energy: -154.662816 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -25.613 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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -200.986373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.986373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.986373 (E_RNA) where: Base-Base interactions energy: -60.767 where: short stacking energy: -46.320 Base-Backbone interact. energy: -0.782 local terms energy: -139.437255 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: 6.297 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -219.906685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.906685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.906685 (E_RNA) where: Base-Base interactions energy: -79.355 where: short stacking energy: -60.811 Base-Backbone interact. energy: -0.873 local terms energy: -139.678739 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -5.134 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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -200.002836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.002836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.002836 (E_RNA) where: Base-Base interactions energy: -76.981 where: short stacking energy: -41.714 Base-Backbone interact. energy: 0.022 local terms energy: -123.044307 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -758.624298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.624298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.624298 (E_RNA) where: Base-Base interactions energy: -521.358 where: short stacking energy: -211.818 Base-Backbone interact. energy: 1.014 local terms energy: -238.280733 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -704.200336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.200336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.200336 (E_RNA) where: Base-Base interactions energy: -458.725 where: short stacking energy: -194.139 Base-Backbone interact. energy: 0.069 local terms energy: -245.545049 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -69.117 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: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -646.413562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.413562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.413562 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -170.055 Base-Backbone interact. energy: -1.941 local terms energy: -207.843941 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -615.016439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.016439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.016439 (E_RNA) where: Base-Base interactions energy: -408.330 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.643 local terms energy: -206.043237 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -593.809172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.809172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.809172 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -176.174 Base-Backbone interact. energy: 1.420 local terms energy: -211.853895 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -496.111454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.111454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.111454 (E_RNA) where: Base-Base interactions energy: -309.643 where: short stacking energy: -141.381 Base-Backbone interact. energy: -1.030 local terms energy: -185.438742 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -34.036 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: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -468.011836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.011836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.011836 (E_RNA) where: Base-Base interactions energy: -293.735 where: short stacking energy: -125.110 Base-Backbone interact. energy: -0.975 local terms energy: -173.301729 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -17.589 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -222.017924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.017924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.017924 (E_RNA) where: Base-Base interactions energy: -74.011 where: short stacking energy: -57.545 Base-Backbone interact. energy: -0.486 local terms energy: -147.521324 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -1.289 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: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -197.334300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.334300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.334300 (E_RNA) where: Base-Base interactions energy: -63.135 where: short stacking energy: -43.062 Base-Backbone interact. energy: -1.055 local terms energy: -133.143510 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: 5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -181.866828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.866828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.866828 (E_RNA) where: Base-Base interactions energy: -57.445 where: short stacking energy: -47.199 Base-Backbone interact. energy: -1.569 local terms energy: -122.852315 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -771.729851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.729851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.729851 (E_RNA) where: Base-Base interactions energy: -520.918 where: short stacking energy: -216.872 Base-Backbone interact. energy: -1.768 local terms energy: -249.043867 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -71.534 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -692.280061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.280061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.280061 (E_RNA) where: Base-Base interactions energy: -454.434 where: short stacking energy: -197.478 Base-Backbone interact. energy: -0.096 local terms energy: -237.749679 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -65.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -662.210266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.210266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.210266 (E_RNA) where: Base-Base interactions energy: -453.791 where: short stacking energy: -192.455 Base-Backbone interact. energy: 0.973 local terms energy: -209.392705 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -54.463 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -616.567500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.567500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.567500 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.408 local terms energy: -208.842337 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -562.795426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.795426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795426 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.257 local terms energy: -198.651284 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -524.382944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.382944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.382944 (E_RNA) where: Base-Base interactions energy: -333.246 where: short stacking energy: -130.857 Base-Backbone interact. energy: -1.771 local terms energy: -189.365730 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -451.038114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.038114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.038114 (E_RNA) where: Base-Base interactions energy: -273.787 where: short stacking energy: -112.327 Base-Backbone interact. energy: -1.366 local terms energy: -175.885044 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -26.476 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -214.945549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.945549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.945549 (E_RNA) where: Base-Base interactions energy: -81.910 where: short stacking energy: -49.858 Base-Backbone interact. energy: 0.727 local terms energy: -133.763404 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: 3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -226.131856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.131856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.131856 (E_RNA) where: Base-Base interactions energy: -97.860 where: short stacking energy: -56.473 Base-Backbone interact. energy: -0.603 local terms energy: -127.668544 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: 6.446 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: 117 Temperature: 1.350000 Total energy: -183.240640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.240640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.240640 (E_RNA) where: Base-Base interactions energy: -75.600 where: short stacking energy: -54.199 Base-Backbone interact. energy: 3.406 local terms energy: -111.046425 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: 10.259 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -756.570089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.570089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.570089 (E_RNA) where: Base-Base interactions energy: -519.444 where: short stacking energy: -212.988 Base-Backbone interact. energy: 0.163 local terms energy: -237.289999 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -708.222565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.222565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.222565 (E_RNA) where: Base-Base interactions energy: -463.121 where: short stacking energy: -192.714 Base-Backbone interact. energy: -1.357 local terms energy: -243.744543 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -65.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -662.833473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.833473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.833473 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -191.724 Base-Backbone interact. energy: -0.410 local terms energy: -225.066183 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -60.383 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -621.948616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.948616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.948616 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -176.497 Base-Backbone interact. energy: -1.486 local terms energy: -206.973325 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -579.415889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415889 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.107 local terms energy: -195.500156 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -46.822 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -552.174656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.174656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.174656 (E_RNA) where: Base-Base interactions energy: -365.262 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.305 local terms energy: -186.608252 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -419.439382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.439382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.439382 (E_RNA) where: Base-Base interactions energy: -257.229 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.453 local terms energy: -161.757531 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -229.151169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.151169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.151169 (E_RNA) where: Base-Base interactions energy: -109.135 where: short stacking energy: -57.267 Base-Backbone interact. energy: -1.191 local terms energy: -118.825196 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -209.611919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.611919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.611919 (E_RNA) where: Base-Base interactions energy: -78.097 where: short stacking energy: -48.514 Base-Backbone interact. energy: -2.745 local terms energy: -128.770246 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: 10.141 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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -219.278071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.278071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.278071 (E_RNA) where: Base-Base interactions energy: -86.643 where: short stacking energy: -60.304 Base-Backbone interact. energy: -3.784 local terms energy: -128.851084 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: 4.931 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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -745.544146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.544146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.544146 (E_RNA) where: Base-Base interactions energy: -520.184 where: short stacking energy: -207.834 Base-Backbone interact. energy: 2.605 local terms energy: -227.965599 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -703.970232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.970232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.970232 (E_RNA) where: Base-Base interactions energy: -474.772 where: short stacking energy: -218.112 Base-Backbone interact. energy: -1.714 local terms energy: -227.484009 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -631.801535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.801535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.801535 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -188.003 Base-Backbone interact. energy: -0.435 local terms energy: -211.836557 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -56.183 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -612.805879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.805879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.805879 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.705 local terms energy: -207.012591 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -54.051 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -571.489379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.489379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489379 (E_RNA) where: Base-Base interactions energy: -377.608 where: short stacking energy: -141.722 Base-Backbone interact. energy: -2.840 local terms energy: -191.042115 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -531.486758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.486758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486758 (E_RNA) where: Base-Base interactions energy: -354.623 where: short stacking energy: -140.865 Base-Backbone interact. energy: -1.116 local terms energy: -175.748442 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -479.766548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.766548 (E_RNA) where: Base-Base interactions energy: -302.895 where: short stacking energy: -146.588 Base-Backbone interact. energy: -1.694 local terms energy: -175.177526 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -221.591467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.591467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.591467 (E_RNA) where: Base-Base interactions energy: -80.191 where: short stacking energy: -53.469 Base-Backbone interact. energy: -1.266 local terms energy: -140.134948 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -210.379262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.379262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.379262 (E_RNA) where: Base-Base interactions energy: -80.746 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.575 local terms energy: -129.057613 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: 6.342 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: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -198.674344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.674344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.674344 (E_RNA) where: Base-Base interactions energy: -68.225 where: short stacking energy: -60.209 Base-Backbone interact. energy: -0.813 local terms energy: -129.635486 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -0.260 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -714.988365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.988365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.988365 (E_RNA) where: Base-Base interactions energy: -465.476 where: short stacking energy: -212.693 Base-Backbone interact. energy: -0.720 local terms energy: -248.792435 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -76.242 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -728.389682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.389682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.389682 (E_RNA) where: Base-Base interactions energy: -501.165 where: short stacking energy: -200.225 Base-Backbone interact. energy: 1.518 local terms energy: -228.742056 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -67.998 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -647.974478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.974478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.974478 (E_RNA) where: Base-Base interactions energy: -441.127 where: short stacking energy: -190.601 Base-Backbone interact. energy: 1.483 local terms energy: -208.330595 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -51.208 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -599.091701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.091701 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.690 local terms energy: -196.654896 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -50.540 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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -566.844036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.844036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.844036 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -162.906 Base-Backbone interact. energy: 0.484 local terms energy: -201.765267 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -516.242271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.242271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.242271 (E_RNA) where: Base-Base interactions energy: -344.855 where: short stacking energy: -150.377 Base-Backbone interact. energy: -2.174 local terms energy: -169.213163 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -496.579539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.579539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.579539 (E_RNA) where: Base-Base interactions energy: -322.186 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.649 local terms energy: -173.744601 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -38.782 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -254.352705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.352705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.352705 (E_RNA) where: Base-Base interactions energy: -120.989 where: short stacking energy: -78.121 Base-Backbone interact. energy: 1.842 local terms energy: -135.205846 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -4.771 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: 120 Temperature: 1.300000 Total energy: -192.650876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.650876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.650876 (E_RNA) where: Base-Base interactions energy: -70.208 where: short stacking energy: -43.042 Base-Backbone interact. energy: 0.591 local terms energy: -123.034074 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: 6.747 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: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -181.710950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.710950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.710950 (E_RNA) where: Base-Base interactions energy: -71.060 where: short stacking energy: -49.396 Base-Backbone interact. energy: 0.077 local terms energy: -110.728279 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: 5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -719.004303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.004303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.004303 (E_RNA) where: Base-Base interactions energy: -470.480 where: short stacking energy: -204.249 Base-Backbone interact. energy: -1.317 local terms energy: -247.207050 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -70.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -735.379248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.379248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.379248 (E_RNA) where: Base-Base interactions energy: -482.511 where: short stacking energy: -197.646 Base-Backbone interact. energy: -0.279 local terms energy: -252.588995 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -63.104 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: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -663.953666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.953666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.953666 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -188.822 Base-Backbone interact. energy: -0.984 local terms energy: -219.484962 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -55.946 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -599.565960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565960 (E_RNA) where: Base-Base interactions energy: -390.471 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.938 local terms energy: -208.157206 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -602.915215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.915215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.915215 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -160.564 Base-Backbone interact. energy: -2.944 local terms energy: -208.607693 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -532.187053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.187053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.187053 (E_RNA) where: Base-Base interactions energy: -343.035 where: short stacking energy: -136.971 Base-Backbone interact. energy: -2.025 local terms energy: -187.127592 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -500.798704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.798704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.798704 (E_RNA) where: Base-Base interactions energy: -323.689 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.129 local terms energy: -176.980710 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -224.012414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.012414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.012414 (E_RNA) where: Base-Base interactions energy: -86.224 where: short stacking energy: -45.331 Base-Backbone interact. energy: -1.882 local terms energy: -135.906865 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: 1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -195.219516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.219516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.219516 (E_RNA) where: Base-Base interactions energy: -66.179 where: short stacking energy: -48.234 Base-Backbone interact. energy: -0.204 local terms energy: -128.836538 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: 14.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -205.568801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.568801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.568801 (E_RNA) where: Base-Base interactions energy: -95.658 where: short stacking energy: -49.101 Base-Backbone interact. energy: -0.538 local terms energy: -109.373702 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: 7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -742.736069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.736069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.736069 (E_RNA) where: Base-Base interactions energy: -489.865 where: short stacking energy: -218.403 Base-Backbone interact. energy: -1.678 local terms energy: -251.193346 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -73.762 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -723.492392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.492392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.492392 (E_RNA) where: Base-Base interactions energy: -494.144 where: short stacking energy: -209.437 Base-Backbone interact. energy: 1.346 local terms energy: -230.694552 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -658.178362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.178362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.178362 (E_RNA) where: Base-Base interactions energy: -444.993 where: short stacking energy: -196.560 Base-Backbone interact. energy: -0.590 local terms energy: -212.595629 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -601.642746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.642746 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.503 local terms energy: -188.650810 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.213 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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -547.725945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725945 (E_RNA) where: Base-Base interactions energy: -372.678 where: short stacking energy: -156.629 Base-Backbone interact. energy: 1.116 local terms energy: -176.163352 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -551.990307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.990307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.990307 (E_RNA) where: Base-Base interactions energy: -343.927 where: short stacking energy: -159.384 Base-Backbone interact. energy: -1.504 local terms energy: -206.559271 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -52.029 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -450.162653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.162653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.162653 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -109.690 Base-Backbone interact. energy: 1.457 local terms energy: -187.358265 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -214.902913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.902913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.902913 (E_RNA) where: Base-Base interactions energy: -88.465 where: short stacking energy: -74.415 Base-Backbone interact. energy: -0.521 local terms energy: -125.917097 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -218.685526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.685526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.685526 (E_RNA) where: Base-Base interactions energy: -81.589 where: short stacking energy: -37.595 Base-Backbone interact. energy: -0.170 local terms energy: -136.926246 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -185.372297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.372297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.372297 (E_RNA) where: Base-Base interactions energy: -66.847 where: short stacking energy: -61.592 Base-Backbone interact. energy: 0.383 local terms energy: -118.908283 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.725 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -745.705444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.705444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.705444 (E_RNA) where: Base-Base interactions energy: -485.926 where: short stacking energy: -216.373 Base-Backbone interact. energy: -2.038 local terms energy: -257.741723 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -71.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -736.081826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.081826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.081826 (E_RNA) where: Base-Base interactions energy: -503.794 where: short stacking energy: -213.454 Base-Backbone interact. energy: 0.699 local terms energy: -232.986340 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -68.540 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: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -634.043137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.043137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.043137 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -175.408 Base-Backbone interact. energy: -1.127 local terms energy: -213.309416 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -577.204402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204402 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.539 local terms energy: -191.102935 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -46.697 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: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -535.683514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.683514 (E_RNA) where: Base-Base interactions energy: -344.992 where: short stacking energy: -132.775 Base-Backbone interact. energy: 1.097 local terms energy: -191.788884 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -577.072789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.072789 (E_RNA) where: Base-Base interactions energy: -354.353 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.206 local terms energy: -222.513112 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -57.500 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: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -462.153886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.153886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.153886 (E_RNA) where: Base-Base interactions energy: -285.667 where: short stacking energy: -116.950 Base-Backbone interact. energy: -0.648 local terms energy: -175.839084 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -30.041 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: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -227.578411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.578411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.578411 (E_RNA) where: Base-Base interactions energy: -99.408 where: short stacking energy: -59.681 Base-Backbone interact. energy: -0.276 local terms energy: -127.894840 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: 5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -226.433035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.433035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.433035 (E_RNA) where: Base-Base interactions energy: -86.880 where: short stacking energy: -59.624 Base-Backbone interact. energy: -1.230 local terms energy: -138.323790 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -185.195235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.195235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.195235 (E_RNA) where: Base-Base interactions energy: -59.152 where: short stacking energy: -36.898 Base-Backbone interact. energy: -1.448 local terms energy: -124.595039 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: 14.731 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: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -738.534859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.534859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.534859 (E_RNA) where: Base-Base interactions energy: -508.077 where: short stacking energy: -210.311 Base-Backbone interact. energy: 3.815 local terms energy: -234.272327 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -726.798601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.798601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.798601 (E_RNA) where: Base-Base interactions energy: -478.931 where: short stacking energy: -226.085 Base-Backbone interact. energy: -2.123 local terms energy: -245.744651 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -76.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -632.796110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.796110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.796110 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -176.845 Base-Backbone interact. energy: -1.762 local terms energy: -214.039036 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -56.077 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -611.741150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.741150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.741150 (E_RNA) where: Base-Base interactions energy: -403.380 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.646 local terms energy: -207.715532 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -562.823231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.823231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.823231 (E_RNA) where: Base-Base interactions energy: -362.924 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.681 local terms energy: -199.218075 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -529.842631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.842631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.842631 (E_RNA) where: Base-Base interactions energy: -348.174 where: short stacking energy: -146.563 Base-Backbone interact. energy: -1.922 local terms energy: -179.747000 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -470.379152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.379152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.379152 (E_RNA) where: Base-Base interactions energy: -290.191 where: short stacking energy: -128.711 Base-Backbone interact. energy: 0.465 local terms energy: -180.652622 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -237.412020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.412020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.412020 (E_RNA) where: Base-Base interactions energy: -99.081 where: short stacking energy: -81.628 Base-Backbone interact. energy: -1.074 local terms energy: -137.256737 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -3.613 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: 124 Temperature: 1.300000 Total energy: -208.235628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.235628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.235628 (E_RNA) where: Base-Base interactions energy: -76.279 where: short stacking energy: -59.900 Base-Backbone interact. energy: -1.163 local terms energy: -130.793634 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -177.793941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.793941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.793941 (E_RNA) where: Base-Base interactions energy: -39.906 where: short stacking energy: -36.841 Base-Backbone interact. energy: -2.775 local terms energy: -135.112580 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: 6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -747.646469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.646469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.646469 (E_RNA) where: Base-Base interactions energy: -508.462 where: short stacking energy: -211.312 Base-Backbone interact. energy: 2.051 local terms energy: -241.235661 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -72.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -720.367708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.367708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.367708 (E_RNA) where: Base-Base interactions energy: -487.911 where: short stacking energy: -202.210 Base-Backbone interact. energy: -1.757 local terms energy: -230.700631 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -639.663256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.663256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.663256 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -178.034 Base-Backbone interact. energy: -0.859 local terms energy: -218.987834 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -576.999064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.999064 (E_RNA) where: Base-Base interactions energy: -353.865 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.633 local terms energy: -222.501896 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -569.389034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.389034 (E_RNA) where: Base-Base interactions energy: -358.817 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.067 local terms energy: -210.505837 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -521.479614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.479614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479614 (E_RNA) where: Base-Base interactions energy: -340.662 where: short stacking energy: -141.057 Base-Backbone interact. energy: -2.788 local terms energy: -178.030450 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -476.878517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.878517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.878517 (E_RNA) where: Base-Base interactions energy: -286.303 where: short stacking energy: -129.585 Base-Backbone interact. energy: -0.970 local terms energy: -189.605426 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -206.818181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.818181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.818181 (E_RNA) where: Base-Base interactions energy: -66.418 where: short stacking energy: -56.277 Base-Backbone interact. energy: 1.828 local terms energy: -142.228679 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -27.748 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -226.209767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.209767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.209767 (E_RNA) where: Base-Base interactions energy: -86.131 where: short stacking energy: -70.880 Base-Backbone interact. energy: -0.658 local terms energy: -139.420789 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -189.939122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.939122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.939122 (E_RNA) where: Base-Base interactions energy: -61.717 where: short stacking energy: -58.208 Base-Backbone interact. energy: -0.901 local terms energy: -127.321002 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: 0.425 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: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -758.603841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.603841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.603841 (E_RNA) where: Base-Base interactions energy: -506.614 where: short stacking energy: -214.270 Base-Backbone interact. energy: 0.098 local terms energy: -252.088500 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -708.159589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.159589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.159589 (E_RNA) where: Base-Base interactions energy: -464.620 where: short stacking energy: -191.286 Base-Backbone interact. energy: -0.452 local terms energy: -243.087303 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -661.576889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.576889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.576889 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -186.521 Base-Backbone interact. energy: 0.487 local terms energy: -232.931701 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -60.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -585.777526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777526 (E_RNA) where: Base-Base interactions energy: -377.442 where: short stacking energy: -175.070 Base-Backbone interact. energy: 1.048 local terms energy: -209.383732 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -564.188672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.188672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.188672 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -150.964 Base-Backbone interact. energy: 2.465 local terms energy: -192.982082 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -534.898098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.898098 (E_RNA) where: Base-Base interactions energy: -351.871 where: short stacking energy: -160.718 Base-Backbone interact. energy: 1.968 local terms energy: -184.994314 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -496.252627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.252627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.252627 (E_RNA) where: Base-Base interactions energy: -312.478 where: short stacking energy: -138.844 Base-Backbone interact. energy: 1.395 local terms energy: -185.169354 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -203.755416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.755416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.755416 (E_RNA) where: Base-Base interactions energy: -79.516 where: short stacking energy: -59.898 Base-Backbone interact. energy: 1.882 local terms energy: -126.121307 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: 1.797 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: 126 Temperature: 1.300000 Total energy: -195.808158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.808158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.808158 (E_RNA) where: Base-Base interactions energy: -75.842 where: short stacking energy: -63.854 Base-Backbone interact. energy: -1.182 local terms energy: -118.784135 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: 3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -195.793204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.793204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.793204 (E_RNA) where: Base-Base interactions energy: -66.040 where: short stacking energy: -44.295 Base-Backbone interact. energy: 0.986 local terms energy: -130.738914 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: 12.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -753.976990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.976990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.976990 (E_RNA) where: Base-Base interactions energy: -515.585 where: short stacking energy: -216.179 Base-Backbone interact. energy: -0.173 local terms energy: -238.218511 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -702.152965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.152965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.152965 (E_RNA) where: Base-Base interactions energy: -466.124 where: short stacking energy: -214.017 Base-Backbone interact. energy: -1.773 local terms energy: -234.255326 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -66.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -635.270968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.270968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.270968 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -187.701 Base-Backbone interact. energy: -0.423 local terms energy: -208.675047 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -605.099262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099262 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -189.007 Base-Backbone interact. energy: -0.193 local terms energy: -215.137407 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -548.722546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.722546 (E_RNA) where: Base-Base interactions energy: -353.546 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.658 local terms energy: -194.518611 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -480.611849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.611849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.611849 (E_RNA) where: Base-Base interactions energy: -303.700 where: short stacking energy: -138.951 Base-Backbone interact. energy: 3.300 local terms energy: -180.212607 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -523.130362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.130362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.130362 (E_RNA) where: Base-Base interactions energy: -328.175 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.395 local terms energy: -194.560861 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -247.688698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.688698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.688698 (E_RNA) where: Base-Base interactions energy: -97.932 where: short stacking energy: -49.319 Base-Backbone interact. energy: 1.637 local terms energy: -151.394381 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -2.689 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: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -197.027775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.027775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.027775 (E_RNA) where: Base-Base interactions energy: -74.570 where: short stacking energy: -55.497 Base-Backbone interact. energy: 2.229 local terms energy: -124.687241 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: 2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -201.421836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.421836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.421836 (E_RNA) where: Base-Base interactions energy: -63.538 where: short stacking energy: -52.812 Base-Backbone interact. energy: 2.321 local terms energy: -140.204580 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: 5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -759.227082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.227082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.227082 (E_RNA) where: Base-Base interactions energy: -509.133 where: short stacking energy: -220.640 Base-Backbone interact. energy: -0.688 local terms energy: -249.406474 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -710.318062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.318062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.318062 (E_RNA) where: Base-Base interactions energy: -462.138 where: short stacking energy: -196.344 Base-Backbone interact. energy: -0.300 local terms energy: -247.880344 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -671.413690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.413690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.413690 (E_RNA) where: Base-Base interactions energy: -462.400 where: short stacking energy: -200.470 Base-Backbone interact. energy: -2.462 local terms energy: -206.551723 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -53.717 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -607.006825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.006825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.006825 (E_RNA) where: Base-Base interactions energy: -396.042 where: short stacking energy: -181.164 Base-Backbone interact. energy: -0.443 local terms energy: -210.522187 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -559.176526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176526 (E_RNA) where: Base-Base interactions energy: -348.136 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.375 local terms energy: -210.665195 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -49.634 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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -487.937142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.937142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.937142 (E_RNA) where: Base-Base interactions energy: -302.387 where: short stacking energy: -132.735 Base-Backbone interact. energy: 4.025 local terms energy: -189.575842 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -507.262396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.262396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.262396 (E_RNA) where: Base-Base interactions energy: -314.733 where: short stacking energy: -131.974 Base-Backbone interact. energy: -1.480 local terms energy: -191.049330 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -240.743423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.743423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.743423 (E_RNA) where: Base-Base interactions energy: -100.586 where: short stacking energy: -52.244 Base-Backbone interact. energy: -1.432 local terms energy: -138.725412 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -20.262 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -213.936133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.936133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.936133 (E_RNA) where: Base-Base interactions energy: -69.837 where: short stacking energy: -56.948 Base-Backbone interact. energy: 2.821 local terms energy: -146.920531 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: 3.599 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: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -187.402861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.402861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.402861 (E_RNA) where: Base-Base interactions energy: -65.537 where: short stacking energy: -57.717 Base-Backbone interact. energy: 3.542 local terms energy: -125.407806 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: 6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -732.923620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.923620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.923620 (E_RNA) where: Base-Base interactions energy: -488.571 where: short stacking energy: -208.398 Base-Backbone interact. energy: -1.475 local terms energy: -242.877123 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -717.528396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.528396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.528396 (E_RNA) where: Base-Base interactions energy: -479.010 where: short stacking energy: -189.848 Base-Backbone interact. energy: -1.739 local terms energy: -236.779566 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -71.239 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: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -672.055406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.055406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.055406 (E_RNA) where: Base-Base interactions energy: -465.513 where: short stacking energy: -187.261 Base-Backbone interact. energy: -1.144 local terms energy: -205.398294 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -58.578 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -611.225781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.225781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.225781 (E_RNA) where: Base-Base interactions energy: -401.695 where: short stacking energy: -197.963 Base-Backbone interact. energy: -0.506 local terms energy: -209.024809 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -537.560492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.560492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560492 (E_RNA) where: Base-Base interactions energy: -320.055 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.098 local terms energy: -217.407703 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -56.239 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: 129 Temperature: 1.150000 Total energy: -519.240248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.240248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.240248 (E_RNA) where: Base-Base interactions energy: -341.734 where: short stacking energy: -128.047 Base-Backbone interact. energy: -1.549 local terms energy: -175.957768 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -35.129 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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -479.387176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.387176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.387176 (E_RNA) where: Base-Base interactions energy: -307.895 where: short stacking energy: -140.260 Base-Backbone interact. energy: -1.356 local terms energy: -170.136140 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -23.982 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -250.718714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.718714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.718714 (E_RNA) where: Base-Base interactions energy: -94.086 where: short stacking energy: -73.504 Base-Backbone interact. energy: -1.047 local terms energy: -155.586034 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -204.672690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.672690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.672690 (E_RNA) where: Base-Base interactions energy: -68.408 where: short stacking energy: -44.479 Base-Backbone interact. energy: -0.670 local terms energy: -135.594091 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: 9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -194.130855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.130855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.130855 (E_RNA) where: Base-Base interactions energy: -53.431 where: short stacking energy: -50.321 Base-Backbone interact. energy: 2.165 local terms energy: -142.865413 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -735.369500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.369500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.369500 (E_RNA) where: Base-Base interactions energy: -507.659 where: short stacking energy: -194.453 Base-Backbone interact. energy: -0.013 local terms energy: -227.698366 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -708.139206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.139206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.139206 (E_RNA) where: Base-Base interactions energy: -460.055 where: short stacking energy: -199.470 Base-Backbone interact. energy: -1.601 local terms energy: -246.483406 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -65.357 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -671.858793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.858793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.858793 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -191.826 Base-Backbone interact. energy: -3.077 local terms energy: -230.987164 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -62.005 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -594.192763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192763 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.126 local terms energy: -209.745071 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -551.275126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.275126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.275126 (E_RNA) where: Base-Base interactions energy: -352.689 where: short stacking energy: -147.493 Base-Backbone interact. energy: 0.160 local terms energy: -198.746857 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -38.265 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: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -506.540339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.540339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.540339 (E_RNA) where: Base-Base interactions energy: -324.985 where: short stacking energy: -128.118 Base-Backbone interact. energy: -1.864 local terms energy: -179.690810 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -29.630 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -513.006764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.006764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.006764 (E_RNA) where: Base-Base interactions energy: -320.018 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.989 local terms energy: -191.999571 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -30.949 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -223.385938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.385938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.385938 (E_RNA) where: Base-Base interactions energy: -82.611 where: short stacking energy: -65.675 Base-Backbone interact. energy: -0.998 local terms energy: -139.776977 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -223.781253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.781253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.781253 (E_RNA) where: Base-Base interactions energy: -91.202 where: short stacking energy: -56.753 Base-Backbone interact. energy: -0.470 local terms energy: -132.109357 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -211.012527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.012527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.012527 (E_RNA) where: Base-Base interactions energy: -77.969 where: short stacking energy: -57.213 Base-Backbone interact. energy: -0.984 local terms energy: -132.059246 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -18.882 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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -755.840840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.840840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.840840 (E_RNA) where: Base-Base interactions energy: -506.803 where: short stacking energy: -214.934 Base-Backbone interact. energy: 0.567 local terms energy: -249.603914 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -710.631904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.631904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.631904 (E_RNA) where: Base-Base interactions energy: -466.791 where: short stacking energy: -200.157 Base-Backbone interact. energy: 0.473 local terms energy: -244.314117 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -65.632 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -663.206600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.206600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.206600 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -186.476 Base-Backbone interact. energy: -1.052 local terms energy: -221.167088 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -559.333366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.333366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333366 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.779 local terms energy: -202.086650 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -41.962 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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -582.858833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.858833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.858833 (E_RNA) where: Base-Base interactions energy: -371.735 where: short stacking energy: -183.360 Base-Backbone interact. energy: -0.224 local terms energy: -210.899037 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -510.019278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.019278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019278 (E_RNA) where: Base-Base interactions energy: -321.461 where: short stacking energy: -137.762 Base-Backbone interact. energy: 0.100 local terms energy: -188.658279 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -501.943995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.943995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.943995 (E_RNA) where: Base-Base interactions energy: -324.154 where: short stacking energy: -133.473 Base-Backbone interact. energy: -0.283 local terms energy: -177.507241 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -30.227 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: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -227.271579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.271579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.271579 (E_RNA) where: Base-Base interactions energy: -94.997 where: short stacking energy: -46.930 Base-Backbone interact. energy: -0.543 local terms energy: -131.731844 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -265.111555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.111555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.111555 (E_RNA) where: Base-Base interactions energy: -136.935 where: short stacking energy: -59.808 Base-Backbone interact. energy: -1.571 local terms energy: -126.605815 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: 3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -178.695179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.695179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.695179 (E_RNA) where: Base-Base interactions energy: -59.488 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.129 local terms energy: -119.078496 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -14.572 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -763.422051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.422051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.422051 (E_RNA) where: Base-Base interactions energy: -525.325 where: short stacking energy: -214.254 Base-Backbone interact. energy: 3.409 local terms energy: -241.506270 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -70.180 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -696.475711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.475711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.475711 (E_RNA) where: Base-Base interactions energy: -478.175 where: short stacking energy: -191.703 Base-Backbone interact. energy: -1.003 local terms energy: -217.297372 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -660.351012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.351012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.351012 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -180.111 Base-Backbone interact. energy: -1.578 local terms energy: -219.523830 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -62.806 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -571.612870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.612870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612870 (E_RNA) where: Base-Base interactions energy: -355.506 where: short stacking energy: -155.036 Base-Backbone interact. energy: 0.809 local terms energy: -216.916712 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -583.057074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057074 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.173 local terms energy: -213.683943 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -55.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -492.555993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.555993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.555993 (E_RNA) where: Base-Base interactions energy: -310.098 where: short stacking energy: -125.409 Base-Backbone interact. energy: -1.167 local terms energy: -181.291099 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -512.926986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.926986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.926986 (E_RNA) where: Base-Base interactions energy: -345.539 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.877 local terms energy: -166.511420 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -229.125606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.125606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.125606 (E_RNA) where: Base-Base interactions energy: -94.883 where: short stacking energy: -65.256 Base-Backbone interact. energy: 0.559 local terms energy: -134.801855 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -4.402 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: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -245.051526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.051526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.051526 (E_RNA) where: Base-Base interactions energy: -116.590 where: short stacking energy: -59.933 Base-Backbone interact. energy: 0.600 local terms energy: -129.061360 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -224.737113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.737113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.737113 (E_RNA) where: Base-Base interactions energy: -99.224 where: short stacking energy: -40.085 Base-Backbone interact. energy: -1.146 local terms energy: -124.367083 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: 13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -753.180990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.180990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.180990 (E_RNA) where: Base-Base interactions energy: -513.856 where: short stacking energy: -212.066 Base-Backbone interact. energy: -1.809 local terms energy: -237.515923 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -68.526 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -705.916725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.916725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.916725 (E_RNA) where: Base-Base interactions energy: -470.849 where: short stacking energy: -200.857 Base-Backbone interact. energy: 0.032 local terms energy: -235.099229 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -662.081003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.081003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.081003 (E_RNA) where: Base-Base interactions energy: -451.642 where: short stacking energy: -203.085 Base-Backbone interact. energy: -0.051 local terms energy: -210.387758 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -59.817 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -606.308560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.308560 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -185.896 Base-Backbone interact. energy: -0.845 local terms energy: -224.147162 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -550.628016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.628016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628016 (E_RNA) where: Base-Base interactions energy: -340.180 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.247 local terms energy: -210.200712 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -45.010 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -499.991542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.991542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.991542 (E_RNA) where: Base-Base interactions energy: -329.168 where: short stacking energy: -127.450 Base-Backbone interact. energy: -1.503 local terms energy: -169.321291 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -30.954 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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -489.203728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.203728 (E_RNA) where: Base-Base interactions energy: -314.234 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.521 local terms energy: -174.448162 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -217.471635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.471635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.471635 (E_RNA) where: Base-Base interactions energy: -63.071 where: short stacking energy: -50.440 Base-Backbone interact. energy: -1.154 local terms energy: -153.246997 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -7.212 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: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -188.272571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.272571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.272571 (E_RNA) where: Base-Base interactions energy: -52.950 where: short stacking energy: -28.889 Base-Backbone interact. energy: -0.846 local terms energy: -134.476851 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: 9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -256.323777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.323777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.323777 (E_RNA) where: Base-Base interactions energy: -126.934 where: short stacking energy: -66.254 Base-Backbone interact. energy: -1.169 local terms energy: -128.220700 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: 0.305 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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -753.188703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.188703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.188703 (E_RNA) where: Base-Base interactions energy: -518.046 where: short stacking energy: -206.699 Base-Backbone interact. energy: -1.472 local terms energy: -233.670513 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -64.673 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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -693.623811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.623811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.623811 (E_RNA) where: Base-Base interactions energy: -458.219 where: short stacking energy: -197.301 Base-Backbone interact. energy: -1.604 local terms energy: -233.800521 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -670.127338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.127338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.127338 (E_RNA) where: Base-Base interactions energy: -451.336 where: short stacking energy: -191.404 Base-Backbone interact. energy: 0.065 local terms energy: -218.856595 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -586.917056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.917056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917056 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.311 local terms energy: -204.105081 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -22.631 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -534.744614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.744614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.744614 (E_RNA) where: Base-Base interactions energy: -333.553 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.130 local terms energy: -201.060980 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -544.549330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.549330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.549330 (E_RNA) where: Base-Base interactions energy: -337.356 where: short stacking energy: -127.110 Base-Backbone interact. energy: -2.772 local terms energy: -204.421301 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -35.224 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -479.453431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.453431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.453431 (E_RNA) where: Base-Base interactions energy: -304.877 where: short stacking energy: -116.390 Base-Backbone interact. energy: -3.178 local terms energy: -171.397773 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -213.652499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.652499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.652499 (E_RNA) where: Base-Base interactions energy: -89.460 where: short stacking energy: -55.647 Base-Backbone interact. energy: 1.794 local terms energy: -125.985914 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: 9.371 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -305.723804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.723804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.723804 (E_RNA) where: Base-Base interactions energy: -156.351 where: short stacking energy: -87.527 Base-Backbone interact. energy: -1.469 local terms energy: -147.904519 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -197.293099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.293099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.293099 (E_RNA) where: Base-Base interactions energy: -65.078 where: short stacking energy: -55.018 Base-Backbone interact. energy: -1.188 local terms energy: -131.027141 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -756.783355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.783355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.783355 (E_RNA) where: Base-Base interactions energy: -509.131 where: short stacking energy: -217.249 Base-Backbone interact. energy: -1.086 local terms energy: -246.566275 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -697.271634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.271634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.271634 (E_RNA) where: Base-Base interactions energy: -470.415 where: short stacking energy: -205.978 Base-Backbone interact. energy: -1.140 local terms energy: -225.716884 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -65.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -664.928699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.928699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.928699 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -188.986 Base-Backbone interact. energy: -1.281 local terms energy: -213.962760 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -599.595118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.595118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595118 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.949 local terms energy: -221.817489 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -537.114206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.114206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.114206 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -158.969 Base-Backbone interact. energy: 0.188 local terms energy: -182.282884 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -38.172 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: 135 Temperature: 1.150000 Total energy: -540.152282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.152282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152282 (E_RNA) where: Base-Base interactions energy: -345.577 where: short stacking energy: -134.335 Base-Backbone interact. energy: 0.125 local terms energy: -194.700574 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -432.394499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.394499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.394499 (E_RNA) where: Base-Base interactions energy: -271.081 where: short stacking energy: -122.334 Base-Backbone interact. energy: -2.537 local terms energy: -158.776142 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -202.158896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.158896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.158896 (E_RNA) where: Base-Base interactions energy: -73.749 where: short stacking energy: -51.617 Base-Backbone interact. energy: 0.021 local terms energy: -128.431185 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -230.347951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.347951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.347951 (E_RNA) where: Base-Base interactions energy: -78.458 where: short stacking energy: -68.808 Base-Backbone interact. energy: -2.952 local terms energy: -148.937789 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -5.330 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: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -207.268235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.268235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.268235 (E_RNA) where: Base-Base interactions energy: -67.542 where: short stacking energy: -47.997 Base-Backbone interact. energy: -0.843 local terms energy: -138.883996 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: 1.253 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: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -744.718226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.718226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.718226 (E_RNA) where: Base-Base interactions energy: -507.609 where: short stacking energy: -207.057 Base-Backbone interact. energy: -0.268 local terms energy: -236.841059 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -713.909604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.909604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.909604 (E_RNA) where: Base-Base interactions energy: -477.098 where: short stacking energy: -226.345 Base-Backbone interact. energy: -0.793 local terms energy: -236.018564 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -680.895008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.895008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.895008 (E_RNA) where: Base-Base interactions energy: -456.238 where: short stacking energy: -184.140 Base-Backbone interact. energy: -1.019 local terms energy: -223.638205 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -61.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -566.666137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666137 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.716 local terms energy: -195.154605 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -34.759 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -556.643468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643468 (E_RNA) where: Base-Base interactions energy: -363.905 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.278 local terms energy: -192.460400 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -507.461750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.461750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.461750 (E_RNA) where: Base-Base interactions energy: -313.892 where: short stacking energy: -139.280 Base-Backbone interact. energy: 0.408 local terms energy: -193.977761 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -396.340738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.340738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.340738 (E_RNA) where: Base-Base interactions energy: -233.859 where: short stacking energy: -110.631 Base-Backbone interact. energy: 1.438 local terms energy: -163.920280 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -219.071504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.071504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.071504 (E_RNA) where: Base-Base interactions energy: -90.784 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.391 local terms energy: -127.896347 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: 1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -211.080442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.080442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.080442 (E_RNA) where: Base-Base interactions energy: -81.582 where: short stacking energy: -60.774 Base-Backbone interact. energy: 1.385 local terms energy: -130.883429 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: 6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -197.073516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.073516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.073516 (E_RNA) where: Base-Base interactions energy: -69.838 where: short stacking energy: -64.355 Base-Backbone interact. energy: 1.084 local terms energy: -128.319005 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -749.012490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.012490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.012490 (E_RNA) where: Base-Base interactions energy: -510.700 where: short stacking energy: -208.215 Base-Backbone interact. energy: -0.626 local terms energy: -237.686583 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -68.262 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -723.696968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.696968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.696968 (E_RNA) where: Base-Base interactions energy: -484.912 where: short stacking energy: -213.231 Base-Backbone interact. energy: 0.080 local terms energy: -238.865323 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -66.292 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -658.013813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.013813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.013813 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -190.985 Base-Backbone interact. energy: 0.870 local terms energy: -219.915083 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -592.383076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383076 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -177.668 Base-Backbone interact. energy: 0.099 local terms energy: -204.397974 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -576.601693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601693 (E_RNA) where: Base-Base interactions energy: -379.543 where: short stacking energy: -158.682 Base-Backbone interact. energy: 0.910 local terms energy: -197.968986 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -22.483 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: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -536.336034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.336034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.336034 (E_RNA) where: Base-Base interactions energy: -329.892 where: short stacking energy: -163.778 Base-Backbone interact. energy: 1.564 local terms energy: -208.008212 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -401.144889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.144889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.144889 (E_RNA) where: Base-Base interactions energy: -233.274 where: short stacking energy: -102.877 Base-Backbone interact. energy: -0.822 local terms energy: -167.048896 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -219.864979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.864979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.864979 (E_RNA) where: Base-Base interactions energy: -73.115 where: short stacking energy: -53.561 Base-Backbone interact. energy: 0.774 local terms energy: -147.523590 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: 3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -201.477046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.477046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.477046 (E_RNA) where: Base-Base interactions energy: -71.867 where: short stacking energy: -50.432 Base-Backbone interact. energy: -1.138 local terms energy: -128.472665 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: 4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -187.136614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.136614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.136614 (E_RNA) where: Base-Base interactions energy: -53.555 where: short stacking energy: -50.088 Base-Backbone interact. energy: 4.163 local terms energy: -137.744604 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -754.515712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.515712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.515712 (E_RNA) where: Base-Base interactions energy: -521.418 where: short stacking energy: -212.525 Base-Backbone interact. energy: 0.210 local terms energy: -233.307644 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -726.031544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.031544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.031544 (E_RNA) where: Base-Base interactions energy: -480.621 where: short stacking energy: -216.170 Base-Backbone interact. energy: -1.407 local terms energy: -244.003371 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -69.396 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -640.508759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.508759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.508759 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.830 local terms energy: -225.812739 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -577.504498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504498 (E_RNA) where: Base-Base interactions energy: -365.884 where: short stacking energy: -181.858 Base-Backbone interact. energy: -0.580 local terms energy: -211.040665 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -547.048315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.048315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.048315 (E_RNA) where: Base-Base interactions energy: -351.865 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.926 local terms energy: -194.257851 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -42.168 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -543.296768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.296768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.296768 (E_RNA) where: Base-Base interactions energy: -360.309 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.729 local terms energy: -182.259063 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -406.198408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.198408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.198408 (E_RNA) where: Base-Base interactions energy: -245.719 where: short stacking energy: -98.819 Base-Backbone interact. energy: 1.877 local terms energy: -162.356140 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -21.008 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -234.661483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.661483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.661483 (E_RNA) where: Base-Base interactions energy: -89.983 where: short stacking energy: -62.501 Base-Backbone interact. energy: -3.171 local terms energy: -141.507428 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -207.818794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.818794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.818794 (E_RNA) where: Base-Base interactions energy: -67.427 where: short stacking energy: -41.653 Base-Backbone interact. energy: 1.374 local terms energy: -141.765501 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: 5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -179.804954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.804954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.804954 (E_RNA) where: Base-Base interactions energy: -62.966 where: short stacking energy: -42.729 Base-Backbone interact. energy: 0.119 local terms energy: -116.957457 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: 4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -771.269177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.269177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.269177 (E_RNA) where: Base-Base interactions energy: -519.547 where: short stacking energy: -209.319 Base-Backbone interact. energy: -1.443 local terms energy: -250.279205 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -69.448 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: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -696.714720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.714720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.714720 (E_RNA) where: Base-Base interactions energy: -461.648 where: short stacking energy: -190.837 Base-Backbone interact. energy: -0.497 local terms energy: -234.569747 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -649.078871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.078871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.078871 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -176.216 Base-Backbone interact. energy: -0.995 local terms energy: -221.975454 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -64.333 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -571.004381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004381 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.542 local terms energy: -198.325149 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -36.031 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -543.155916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.155916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.155916 (E_RNA) where: Base-Base interactions energy: -342.029 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.140 local terms energy: -200.987076 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -433.356178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.356178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.356178 (E_RNA) where: Base-Base interactions energy: -251.975 where: short stacking energy: -106.345 Base-Backbone interact. energy: -1.882 local terms energy: -179.498488 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -18.651 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -512.709483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.709483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.709483 (E_RNA) where: Base-Base interactions energy: -341.530 where: short stacking energy: -158.318 Base-Backbone interact. energy: 0.951 local terms energy: -172.130450 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -248.211741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.211741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.211741 (E_RNA) where: Base-Base interactions energy: -107.646 where: short stacking energy: -73.256 Base-Backbone interact. energy: 0.307 local terms energy: -140.873048 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -11.236 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: 139 Temperature: 1.300000 Total energy: -193.923944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.923944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.923944 (E_RNA) where: Base-Base interactions energy: -57.211 where: short stacking energy: -54.164 Base-Backbone interact. energy: -0.425 local terms energy: -136.288080 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: 1.396 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -198.307672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.307672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.307672 (E_RNA) where: Base-Base interactions energy: -78.688 where: short stacking energy: -51.581 Base-Backbone interact. energy: 1.600 local terms energy: -121.218760 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: 11.841 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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -746.489826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.489826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.489826 (E_RNA) where: Base-Base interactions energy: -496.224 where: short stacking energy: -207.393 Base-Backbone interact. energy: -0.984 local terms energy: -249.281281 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -73.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -733.930468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.930468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.930468 (E_RNA) where: Base-Base interactions energy: -476.202 where: short stacking energy: -207.360 Base-Backbone interact. energy: 0.411 local terms energy: -258.138991 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -73.774 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -644.513139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.513139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.513139 (E_RNA) where: Base-Base interactions energy: -428.577 where: short stacking energy: -188.812 Base-Backbone interact. energy: -0.919 local terms energy: -215.017416 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -61.687 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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -582.279188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279188 (E_RNA) where: Base-Base interactions energy: -361.835 where: short stacking energy: -170.621 Base-Backbone interact. energy: -1.239 local terms energy: -219.205255 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -56.060 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: 140 Temperature: 1.100000 Total energy: -549.008722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008722 (E_RNA) where: Base-Base interactions energy: -357.206 where: short stacking energy: -161.129 Base-Backbone interact. energy: 1.034 local terms energy: -192.837245 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -451.655142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.655142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.655142 (E_RNA) where: Base-Base interactions energy: -292.440 where: short stacking energy: -104.080 Base-Backbone interact. energy: -1.078 local terms energy: -158.136671 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -513.510249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.510249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.510249 (E_RNA) where: Base-Base interactions energy: -340.217 where: short stacking energy: -148.309 Base-Backbone interact. energy: 7.745 local terms energy: -181.038816 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -258.323009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.323009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.323009 (E_RNA) where: Base-Base interactions energy: -130.748 where: short stacking energy: -60.507 Base-Backbone interact. energy: -0.469 local terms energy: -127.106685 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -13.172 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -220.596453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.596453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.596453 (E_RNA) where: Base-Base interactions energy: -94.688 where: short stacking energy: -46.214 Base-Backbone interact. energy: 1.431 local terms energy: -127.338892 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: 5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -189.163855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.163855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.163855 (E_RNA) where: Base-Base interactions energy: -70.259 where: short stacking energy: -62.903 Base-Backbone interact. energy: -0.466 local terms energy: -118.438071 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -741.626190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.626190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.626190 (E_RNA) where: Base-Base interactions energy: -523.503 where: short stacking energy: -206.777 Base-Backbone interact. energy: 0.106 local terms energy: -218.228748 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -65.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -717.814434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.814434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.814434 (E_RNA) where: Base-Base interactions energy: -481.236 where: short stacking energy: -224.460 Base-Backbone interact. energy: -1.064 local terms energy: -235.514084 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -644.114464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.114464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.114464 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -185.397 Base-Backbone interact. energy: -2.124 local terms energy: -216.898539 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -55.081 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -560.397284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.397284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.397284 (E_RNA) where: Base-Base interactions energy: -354.390 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.399 local terms energy: -205.607991 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -53.035 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: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -534.004013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.004013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.004013 (E_RNA) where: Base-Base interactions energy: -338.478 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.237 local terms energy: -195.288980 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -511.327412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.327412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.327412 (E_RNA) where: Base-Base interactions energy: -342.339 where: short stacking energy: -134.648 Base-Backbone interact. energy: 4.031 local terms energy: -173.019442 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -443.263915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.263915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.263915 (E_RNA) where: Base-Base interactions energy: -270.140 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.925 local terms energy: -172.199587 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -275.561315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.561315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.561315 (E_RNA) where: Base-Base interactions energy: -147.399 where: short stacking energy: -75.403 Base-Backbone interact. energy: -1.146 local terms energy: -127.016398 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -0.322 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: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -248.247677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.247677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.247677 (E_RNA) where: Base-Base interactions energy: -121.872 where: short stacking energy: -68.270 Base-Backbone interact. energy: -0.558 local terms energy: -125.818223 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -194.780694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.780694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.780694 (E_RNA) where: Base-Base interactions energy: -54.362 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.502 local terms energy: -139.917316 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -737.246512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.246512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.246512 (E_RNA) where: Base-Base interactions energy: -492.449 where: short stacking energy: -201.590 Base-Backbone interact. energy: -1.018 local terms energy: -243.779225 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -58.694 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -720.797176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.797176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.797176 (E_RNA) where: Base-Base interactions energy: -478.406 where: short stacking energy: -210.389 Base-Backbone interact. energy: -1.265 local terms energy: -241.126954 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -74.471 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -668.521196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.521196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.521196 (E_RNA) where: Base-Base interactions energy: -449.692 where: short stacking energy: -191.998 Base-Backbone interact. energy: -1.798 local terms energy: -217.031737 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -584.598880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.598880 (E_RNA) where: Base-Base interactions energy: -372.529 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.197 local terms energy: -211.873226 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -528.168755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.168755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168755 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.362 local terms energy: -182.708191 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -475.396239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.396239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.396239 (E_RNA) where: Base-Base interactions energy: -294.697 where: short stacking energy: -142.725 Base-Backbone interact. energy: -0.343 local terms energy: -180.355564 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -470.632376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.632376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.632376 (E_RNA) where: Base-Base interactions energy: -290.026 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.127 local terms energy: -180.479232 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -223.071774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.071774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.071774 (E_RNA) where: Base-Base interactions energy: -86.267 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.977 local terms energy: -135.828278 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: 8.387 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -206.386785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.386785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.386785 (E_RNA) where: Base-Base interactions energy: -74.219 where: short stacking energy: -44.470 Base-Backbone interact. energy: -0.622 local terms energy: -131.545716 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: 6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -216.852037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.852037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.852037 (E_RNA) where: Base-Base interactions energy: -89.657 where: short stacking energy: -26.621 Base-Backbone interact. energy: 0.426 local terms energy: -127.621374 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: 8.472 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: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -734.943082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.943082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.943082 (E_RNA) where: Base-Base interactions energy: -500.474 where: short stacking energy: -219.072 Base-Backbone interact. energy: -0.635 local terms energy: -233.834180 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -64.371 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -743.018903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.018903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.018903 (E_RNA) where: Base-Base interactions energy: -489.508 where: short stacking energy: -216.825 Base-Backbone interact. energy: -0.430 local terms energy: -253.080804 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -644.595115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.595115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.595115 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -164.661 Base-Backbone interact. energy: 0.168 local terms energy: -218.926023 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -592.603354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603354 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.430 local terms energy: -214.005504 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -544.377584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.377584 (E_RNA) where: Base-Base interactions energy: -350.518 where: short stacking energy: -151.529 Base-Backbone interact. energy: -1.178 local terms energy: -192.681306 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -466.329480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.329480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.329480 (E_RNA) where: Base-Base interactions energy: -286.822 where: short stacking energy: -137.155 Base-Backbone interact. energy: 1.104 local terms energy: -180.611746 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -30.481 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: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -436.474375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.474375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.474375 (E_RNA) where: Base-Base interactions energy: -254.933 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.317 local terms energy: -181.224013 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -35.047 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -279.794014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.794014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.794014 (E_RNA) where: Base-Base interactions energy: -114.888 where: short stacking energy: -76.845 Base-Backbone interact. energy: -0.308 local terms energy: -164.598245 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -237.037644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.037644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.037644 (E_RNA) where: Base-Base interactions energy: -79.131 where: short stacking energy: -38.611 Base-Backbone interact. energy: -2.599 local terms energy: -155.308205 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: 8.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -189.300000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.300000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.300000 (E_RNA) where: Base-Base interactions energy: -60.675 where: short stacking energy: -47.165 Base-Backbone interact. energy: -0.542 local terms energy: -128.082987 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: 4.255 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -751.767446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.767446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.767446 (E_RNA) where: Base-Base interactions energy: -514.811 where: short stacking energy: -227.918 Base-Backbone interact. energy: 0.975 local terms energy: -237.931090 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -712.878276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.878276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.878276 (E_RNA) where: Base-Base interactions energy: -466.138 where: short stacking energy: -209.951 Base-Backbone interact. energy: 0.055 local terms energy: -246.795571 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -71.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -675.781981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.781981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.781981 (E_RNA) where: Base-Base interactions energy: -448.972 where: short stacking energy: -203.922 Base-Backbone interact. energy: -0.509 local terms energy: -226.300887 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -575.386673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.386673 (E_RNA) where: Base-Base interactions energy: -372.440 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.059 local terms energy: -202.887888 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -591.482012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.482012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.482012 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.713 local terms energy: -205.380776 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -467.766989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.766989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.766989 (E_RNA) where: Base-Base interactions energy: -288.782 where: short stacking energy: -130.630 Base-Backbone interact. energy: -1.567 local terms energy: -177.418426 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -37.501 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: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -440.839773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.839773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.839773 (E_RNA) where: Base-Base interactions energy: -238.700 where: short stacking energy: -118.829 Base-Backbone interact. energy: 0.595 local terms energy: -202.734343 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -28.845 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -228.112095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.112095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.112095 (E_RNA) where: Base-Base interactions energy: -91.001 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.700 local terms energy: -136.410784 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -17.115 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -200.135516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.135516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.135516 (E_RNA) where: Base-Base interactions energy: -61.471 where: short stacking energy: -48.647 Base-Backbone interact. energy: -1.019 local terms energy: -137.645089 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -197.026813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.026813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.026813 (E_RNA) where: Base-Base interactions energy: -56.952 where: short stacking energy: -50.299 Base-Backbone interact. energy: -1.513 local terms energy: -138.562029 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -4.213 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -772.530728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.530728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.530728 (E_RNA) where: Base-Base interactions energy: -537.776 where: short stacking energy: -220.094 Base-Backbone interact. energy: 2.008 local terms energy: -236.762971 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -712.357993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.357993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.357993 (E_RNA) where: Base-Base interactions energy: -483.844 where: short stacking energy: -205.377 Base-Backbone interact. energy: -0.939 local terms energy: -227.575044 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -66.260 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -662.726693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.726693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.726693 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -184.285 Base-Backbone interact. energy: -0.736 local terms energy: -235.676146 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -65.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -596.193338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193338 (E_RNA) where: Base-Base interactions energy: -392.217 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.116 local terms energy: -203.861115 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -47.896 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: 145 Temperature: 1.100000 Total energy: -606.757426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.757426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.757426 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -154.659 Base-Backbone interact. energy: 1.323 local terms energy: -215.318270 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -458.627729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.627729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.627729 (E_RNA) where: Base-Base interactions energy: -278.919 where: short stacking energy: -131.790 Base-Backbone interact. energy: 0.375 local terms energy: -180.084021 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -461.225929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.225929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.225929 (E_RNA) where: Base-Base interactions energy: -273.898 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.585 local terms energy: -186.742858 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -225.911044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.911044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.911044 (E_RNA) where: Base-Base interactions energy: -83.414 where: short stacking energy: -57.523 Base-Backbone interact. energy: 3.990 local terms energy: -146.487683 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -225.708931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.708931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.708931 (E_RNA) where: Base-Base interactions energy: -86.858 where: short stacking energy: -54.322 Base-Backbone interact. energy: -1.125 local terms energy: -137.725827 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -217.053657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.053657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.053657 (E_RNA) where: Base-Base interactions energy: -76.754 where: short stacking energy: -57.347 Base-Backbone interact. energy: -0.630 local terms energy: -139.669395 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: 5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -761.579865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.579865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.579865 (E_RNA) where: Base-Base interactions energy: -513.914 where: short stacking energy: -213.976 Base-Backbone interact. energy: -0.845 local terms energy: -246.821188 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -71.736 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: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -719.215608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.215608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.215608 (E_RNA) where: Base-Base interactions energy: -481.058 where: short stacking energy: -209.331 Base-Backbone interact. energy: 2.832 local terms energy: -240.989278 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -72.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -673.289844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.289844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.289844 (E_RNA) where: Base-Base interactions energy: -455.048 where: short stacking energy: -186.538 Base-Backbone interact. energy: -0.853 local terms energy: -217.389214 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -578.037083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.037083 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -167.548 Base-Backbone interact. energy: 4.657 local terms energy: -206.002000 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -29.008 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -609.951735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.951735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.951735 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -178.652 Base-Backbone interact. energy: -0.983 local terms energy: -220.924379 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -50.168 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -453.396879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.396879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.396879 (E_RNA) where: Base-Base interactions energy: -269.373 where: short stacking energy: -113.697 Base-Backbone interact. energy: -0.619 local terms energy: -183.404531 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -22.261 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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -422.103684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.103684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.103684 (E_RNA) where: Base-Base interactions energy: -268.690 where: short stacking energy: -122.928 Base-Backbone interact. energy: 1.861 local terms energy: -155.275315 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -26.210 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: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -220.997024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.997024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.997024 (E_RNA) where: Base-Base interactions energy: -72.223 where: short stacking energy: -59.032 Base-Backbone interact. energy: 1.223 local terms energy: -149.996941 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -200.226249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.226249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.226249 (E_RNA) where: Base-Base interactions energy: -79.271 where: short stacking energy: -40.082 Base-Backbone interact. energy: 0.835 local terms energy: -121.790308 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.905 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: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -207.209097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.209097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.209097 (E_RNA) where: Base-Base interactions energy: -79.280 where: short stacking energy: -51.934 Base-Backbone interact. energy: 0.300 local terms energy: -128.229022 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -9.586 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: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -769.061733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.061733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.061733 (E_RNA) where: Base-Base interactions energy: -522.934 where: short stacking energy: -220.305 Base-Backbone interact. energy: -0.860 local terms energy: -245.267639 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -68.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -710.932795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.932795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.932795 (E_RNA) where: Base-Base interactions energy: -468.505 where: short stacking energy: -200.247 Base-Backbone interact. energy: -0.298 local terms energy: -242.129462 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -65.627 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: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -658.813698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.813698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.813698 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -179.320 Base-Backbone interact. energy: -0.786 local terms energy: -213.093671 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -634.764365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.764365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.764365 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -171.621 Base-Backbone interact. energy: -2.462 local terms energy: -200.649470 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -555.532179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.532179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.532179 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.162 local terms energy: -187.740454 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -487.572889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572889 (E_RNA) where: Base-Base interactions energy: -298.063 where: short stacking energy: -137.034 Base-Backbone interact. energy: -1.409 local terms energy: -188.100575 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -30.789 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -404.323253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.323253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.323253 (E_RNA) where: Base-Base interactions energy: -220.547 where: short stacking energy: -104.629 Base-Backbone interact. energy: -1.016 local terms energy: -182.761007 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -243.367026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.367026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.367026 (E_RNA) where: Base-Base interactions energy: -84.615 where: short stacking energy: -70.635 Base-Backbone interact. energy: -2.483 local terms energy: -156.268483 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -221.768024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.768024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.768024 (E_RNA) where: Base-Base interactions energy: -103.997 where: short stacking energy: -53.952 Base-Backbone interact. energy: 1.180 local terms energy: -118.950573 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -21.512 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -184.334977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.334977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.334977 (E_RNA) where: Base-Base interactions energy: -62.131 where: short stacking energy: -41.713 Base-Backbone interact. energy: -1.176 local terms energy: -121.028216 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: 11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -768.808835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.808835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.808835 (E_RNA) where: Base-Base interactions energy: -521.529 where: short stacking energy: -221.999 Base-Backbone interact. energy: -1.192 local terms energy: -246.088233 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -75.737 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: 148 Temperature: 0.950000 Total energy: -719.513905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.513905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.513905 (E_RNA) where: Base-Base interactions energy: -474.250 where: short stacking energy: -218.386 Base-Backbone interact. energy: -0.781 local terms energy: -244.482945 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -75.459 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: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -670.079660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.079660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.079660 (E_RNA) where: Base-Base interactions energy: -455.469 where: short stacking energy: -177.054 Base-Backbone interact. energy: -1.193 local terms energy: -213.417377 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -620.810284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.810284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.810284 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -179.090 Base-Backbone interact. energy: 1.000 local terms energy: -206.184524 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -563.805331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805331 (E_RNA) where: Base-Base interactions energy: -358.827 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.195 local terms energy: -204.783114 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -452.958315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.958315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.958315 (E_RNA) where: Base-Base interactions energy: -277.811 where: short stacking energy: -122.195 Base-Backbone interact. energy: 0.419 local terms energy: -175.566600 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -20.691 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -458.604971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.604971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.604971 (E_RNA) where: Base-Base interactions energy: -283.970 where: short stacking energy: -121.681 Base-Backbone interact. energy: -1.518 local terms energy: -173.117502 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -36.459 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -221.832522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.832522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.832522 (E_RNA) where: Base-Base interactions energy: -74.821 where: short stacking energy: -59.955 Base-Backbone interact. energy: 3.033 local terms energy: -150.045130 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: 0.622 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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -213.604727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.604727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.604727 (E_RNA) where: Base-Base interactions energy: -64.886 where: short stacking energy: -46.760 Base-Backbone interact. energy: -0.074 local terms energy: -148.645170 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: 3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -189.072499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.072499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.072499 (E_RNA) where: Base-Base interactions energy: -72.653 where: short stacking energy: -58.118 Base-Backbone interact. energy: 0.284 local terms energy: -116.703300 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -760.743835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.743835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.743835 (E_RNA) where: Base-Base interactions energy: -517.958 where: short stacking energy: -217.384 Base-Backbone interact. energy: -0.752 local terms energy: -242.033360 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -71.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -718.206993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.206993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.206993 (E_RNA) where: Base-Base interactions energy: -479.122 where: short stacking energy: -208.414 Base-Backbone interact. energy: -0.724 local terms energy: -238.360929 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -71.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -640.930561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.930561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.930561 (E_RNA) where: Base-Base interactions energy: -402.846 where: short stacking energy: -166.938 Base-Backbone interact. energy: -2.132 local terms energy: -235.952886 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -579.374593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374593 (E_RNA) where: Base-Base interactions energy: -371.729 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.350 local terms energy: -207.294883 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -48.043 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -606.705877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.705877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.705877 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -171.799 Base-Backbone interact. energy: -1.086 local terms energy: -203.836772 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -452.926719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.926719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.926719 (E_RNA) where: Base-Base interactions energy: -267.670 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.465 local terms energy: -184.791452 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -440.799244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.799244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.799244 (E_RNA) where: Base-Base interactions energy: -248.685 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.495 local terms energy: -191.619845 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -27.757 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: 149 Temperature: 1.250000 Total energy: -211.535294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.535294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.535294 (E_RNA) where: Base-Base interactions energy: -86.463 where: short stacking energy: -59.406 Base-Backbone interact. energy: -1.065 local terms energy: -124.007348 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -1.716 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -206.587545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.587545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.587545 (E_RNA) where: Base-Base interactions energy: -72.610 where: short stacking energy: -50.785 Base-Backbone interact. energy: -0.436 local terms energy: -133.541279 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: 6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -197.913692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.913692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.913692 (E_RNA) where: Base-Base interactions energy: -69.961 where: short stacking energy: -50.895 Base-Backbone interact. energy: 0.695 local terms energy: -128.648130 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: 1.332 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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -763.523312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.523312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.523312 (E_RNA) where: Base-Base interactions energy: -532.273 where: short stacking energy: -227.862 Base-Backbone interact. energy: 0.664 local terms energy: -231.914683 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -70.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -703.290691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.290691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.290691 (E_RNA) where: Base-Base interactions energy: -458.500 where: short stacking energy: -210.096 Base-Backbone interact. energy: -1.271 local terms energy: -243.519755 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -69.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -613.577262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.577262 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -175.895 Base-Backbone interact. energy: -1.220 local terms energy: -207.527231 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -615.184992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.184992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.184992 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -180.495 Base-Backbone interact. energy: 1.749 local terms energy: -215.157830 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -598.990025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990025 (E_RNA) where: Base-Base interactions energy: -405.222 where: short stacking energy: -164.789 Base-Backbone interact. energy: 0.629 local terms energy: -194.397670 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -43.776 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -493.452066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.452066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.452066 (E_RNA) where: Base-Base interactions energy: -294.772 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.666 local terms energy: -198.014337 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -40.049 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: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -436.101826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.101826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.101826 (E_RNA) where: Base-Base interactions energy: -275.354 where: short stacking energy: -115.260 Base-Backbone interact. energy: 4.220 local terms energy: -164.967640 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -238.116854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.116854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.116854 (E_RNA) where: Base-Base interactions energy: -104.444 where: short stacking energy: -62.804 Base-Backbone interact. energy: -0.562 local terms energy: -133.111037 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: 10.004 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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -212.808693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.808693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.808693 (E_RNA) where: Base-Base interactions energy: -92.200 where: short stacking energy: -64.218 Base-Backbone interact. energy: -0.437 local terms energy: -120.171862 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: 1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -200.951967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.951967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.951967 (E_RNA) where: Base-Base interactions energy: -74.900 where: short stacking energy: -41.608 Base-Backbone interact. energy: 1.692 local terms energy: -127.743617 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: 6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -745.092100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.092100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.092100 (E_RNA) where: Base-Base interactions energy: -509.538 where: short stacking energy: -217.195 Base-Backbone interact. energy: -0.660 local terms energy: -234.893757 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -66.241 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -751.090200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.090200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.090200 (E_RNA) where: Base-Base interactions energy: -492.672 where: short stacking energy: -220.140 Base-Backbone interact. energy: -1.846 local terms energy: -256.571802 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -80.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -620.526442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.526442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.526442 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.314 local terms energy: -210.981768 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -627.024158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.024158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.024158 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.563 local terms energy: -216.931769 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -52.017 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -577.355982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.355982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355982 (E_RNA) where: Base-Base interactions energy: -376.287 where: short stacking energy: -161.844 Base-Backbone interact. energy: 1.113 local terms energy: -202.182117 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -459.688606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.688606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.688606 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.247 local terms energy: -197.155763 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -415.641567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.641567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.641567 (E_RNA) where: Base-Base interactions energy: -240.933 where: short stacking energy: -104.247 Base-Backbone interact. energy: -1.181 local terms energy: -173.527032 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -247.859212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.859212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.859212 (E_RNA) where: Base-Base interactions energy: -113.037 where: short stacking energy: -59.399 Base-Backbone interact. energy: -0.427 local terms energy: -134.394952 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: 5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -218.025545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.025545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.025545 (E_RNA) where: Base-Base interactions energy: -86.548 where: short stacking energy: -72.903 Base-Backbone interact. energy: 2.174 local terms energy: -133.651436 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -7.285 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -181.765866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.765866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.765866 (E_RNA) where: Base-Base interactions energy: -54.953 where: short stacking energy: -41.232 Base-Backbone interact. energy: 0.553 local terms energy: -127.366582 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: 3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -748.647028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.647028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.647028 (E_RNA) where: Base-Base interactions energy: -524.782 where: short stacking energy: -224.497 Base-Backbone interact. energy: 0.623 local terms energy: -224.488530 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -729.818617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.818617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.818617 (E_RNA) where: Base-Base interactions energy: -487.236 where: short stacking energy: -212.638 Base-Backbone interact. energy: -1.943 local terms energy: -240.639787 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -71.031 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: 152 Temperature: 1.000000 Total energy: -652.223256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.223256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.223256 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -186.900 Base-Backbone interact. energy: -1.081 local terms energy: -226.155829 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -594.198071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198071 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.009 local terms energy: -194.865355 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -45.014 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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -587.127934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.127934 (E_RNA) where: Base-Base interactions energy: -381.748 where: short stacking energy: -179.734 Base-Backbone interact. energy: -0.968 local terms energy: -204.412255 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -22.619 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: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -480.409954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.409954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.409954 (E_RNA) where: Base-Base interactions energy: -305.741 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.273 local terms energy: -174.396145 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -412.527806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.527806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.527806 (E_RNA) where: Base-Base interactions energy: -257.790 where: short stacking energy: -102.121 Base-Backbone interact. energy: -1.097 local terms energy: -153.641738 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -240.754206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.754206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.754206 (E_RNA) where: Base-Base interactions energy: -96.954 where: short stacking energy: -64.928 Base-Backbone interact. energy: 3.328 local terms energy: -147.127278 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -205.323793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.323793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.323793 (E_RNA) where: Base-Base interactions energy: -59.244 where: short stacking energy: -52.503 Base-Backbone interact. energy: -0.849 local terms energy: -145.229947 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: 2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -186.269051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.269051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.269051 (E_RNA) where: Base-Base interactions energy: -66.103 where: short stacking energy: -59.357 Base-Backbone interact. energy: 2.890 local terms energy: -123.056357 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: 3.496 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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -720.972159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.972159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.972159 (E_RNA) where: Base-Base interactions energy: -484.525 where: short stacking energy: -198.407 Base-Backbone interact. energy: -0.328 local terms energy: -236.118977 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -734.236559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.236559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.236559 (E_RNA) where: Base-Base interactions energy: -484.644 where: short stacking energy: -210.543 Base-Backbone interact. energy: -0.274 local terms energy: -249.319232 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -642.421839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.421839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.421839 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -175.464 Base-Backbone interact. energy: -0.433 local terms energy: -228.826595 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -53.211 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: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -600.761877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.761877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761877 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -170.728 Base-Backbone interact. energy: -1.037 local terms energy: -197.062243 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -569.487633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.487633 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.857 local terms energy: -188.610359 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -519.998333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.998333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.998333 (E_RNA) where: Base-Base interactions energy: -326.329 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.433 local terms energy: -193.236812 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -452.387868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.387868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.387868 (E_RNA) where: Base-Base interactions energy: -278.643 where: short stacking energy: -121.288 Base-Backbone interact. energy: -0.238 local terms energy: -173.507024 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -41.287 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -216.919500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.919500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.919500 (E_RNA) where: Base-Base interactions energy: -89.191 where: short stacking energy: -59.985 Base-Backbone interact. energy: -0.958 local terms energy: -126.770242 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -203.144819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.144819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.144819 (E_RNA) where: Base-Base interactions energy: -66.806 where: short stacking energy: -39.859 Base-Backbone interact. energy: -2.083 local terms energy: -134.255490 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: 15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -179.576303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.576303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.576303 (E_RNA) where: Base-Base interactions energy: -46.496 where: short stacking energy: -41.217 Base-Backbone interact. energy: -0.431 local terms energy: -132.648964 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: 3.487 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -751.188838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.188838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.188838 (E_RNA) where: Base-Base interactions energy: -504.414 where: short stacking energy: -214.236 Base-Backbone interact. energy: -0.816 local terms energy: -245.958677 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -741.966873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.966873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.966873 (E_RNA) where: Base-Base interactions energy: -508.068 where: short stacking energy: -201.626 Base-Backbone interact. energy: -1.190 local terms energy: -232.708124 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -68.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -629.788671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.788671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.788671 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -183.571 Base-Backbone interact. energy: -0.208 local terms energy: -209.208466 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -32.985 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: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -603.767930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767930 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.820 local terms energy: -203.539515 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -35.321 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -556.025391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.025391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.025391 (E_RNA) where: Base-Base interactions energy: -359.186 where: short stacking energy: -172.027 Base-Backbone interact. energy: -2.159 local terms energy: -194.680283 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -556.174092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.174092 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.069 local terms energy: -190.733158 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -426.765292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.765292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.765292 (E_RNA) where: Base-Base interactions energy: -255.996 where: short stacking energy: -125.440 Base-Backbone interact. energy: -0.636 local terms energy: -170.133658 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -216.840010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.840010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.840010 (E_RNA) where: Base-Base interactions energy: -84.354 where: short stacking energy: -70.008 Base-Backbone interact. energy: -0.480 local terms energy: -132.005701 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -210.704817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.704817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.704817 (E_RNA) where: Base-Base interactions energy: -62.745 where: short stacking energy: -57.592 Base-Backbone interact. energy: 0.427 local terms energy: -148.387039 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -195.868033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.868033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.868033 (E_RNA) where: Base-Base interactions energy: -58.016 where: short stacking energy: -55.716 Base-Backbone interact. energy: -0.205 local terms energy: -137.646623 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -755.098065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.098065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.098065 (E_RNA) where: Base-Base interactions energy: -506.265 where: short stacking energy: -217.851 Base-Backbone interact. energy: -1.631 local terms energy: -247.202608 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -726.557440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.557440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.557440 (E_RNA) where: Base-Base interactions energy: -486.237 where: short stacking energy: -205.990 Base-Backbone interact. energy: -0.557 local terms energy: -239.763068 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -64.075 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: 155 Temperature: 1.000000 Total energy: -637.022878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.022878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.022878 (E_RNA) where: Base-Base interactions energy: -411.536 where: short stacking energy: -187.663 Base-Backbone interact. energy: -0.229 local terms energy: -225.257904 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -56.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -596.168792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.168792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168792 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.817 local terms energy: -203.450608 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -550.946072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.946072 (E_RNA) where: Base-Base interactions energy: -362.009 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.270 local terms energy: -188.667264 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -41.544 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: 155 Temperature: 1.150000 Total energy: -578.472718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.472718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.472718 (E_RNA) where: Base-Base interactions energy: -371.765 where: short stacking energy: -150.482 Base-Backbone interact. energy: -1.689 local terms energy: -205.018442 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -440.342146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.342146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.342146 (E_RNA) where: Base-Base interactions energy: -253.277 where: short stacking energy: -133.975 Base-Backbone interact. energy: -0.409 local terms energy: -186.656251 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -229.731938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.731938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.731938 (E_RNA) where: Base-Base interactions energy: -79.379 where: short stacking energy: -35.975 Base-Backbone interact. energy: 0.661 local terms energy: -151.014010 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: 3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -203.578183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.578183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.578183 (E_RNA) where: Base-Base interactions energy: -55.200 where: short stacking energy: -54.860 Base-Backbone interact. energy: -1.050 local terms energy: -147.328454 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -181.993738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.993738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.993738 (E_RNA) where: Base-Base interactions energy: -58.884 where: short stacking energy: -35.257 Base-Backbone interact. energy: -0.960 local terms energy: -122.149676 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: 6.551 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -744.769251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.769251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.769251 (E_RNA) where: Base-Base interactions energy: -495.941 where: short stacking energy: -224.028 Base-Backbone interact. energy: -0.919 local terms energy: -247.909657 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -714.277441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.277441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.277441 (E_RNA) where: Base-Base interactions energy: -492.919 where: short stacking energy: -202.319 Base-Backbone interact. energy: 6.809 local terms energy: -228.167012 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -59.395 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: 156 Temperature: 1.000000 Total energy: -635.137590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.137590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.137590 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.530 local terms energy: -221.581512 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -57.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -588.121731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121731 (E_RNA) where: Base-Base interactions energy: -394.755 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.331 local terms energy: -193.036091 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -541.594807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.594807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.594807 (E_RNA) where: Base-Base interactions energy: -342.877 where: short stacking energy: -148.972 Base-Backbone interact. energy: -1.362 local terms energy: -197.355906 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -525.160736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.160736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.160736 (E_RNA) where: Base-Base interactions energy: -324.324 where: short stacking energy: -146.692 Base-Backbone interact. energy: 0.741 local terms energy: -201.577553 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -508.686111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.686111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.686111 (E_RNA) where: Base-Base interactions energy: -311.851 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.659 local terms energy: -196.175831 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -30.774 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -256.770305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.770305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.770305 (E_RNA) where: Base-Base interactions energy: -123.531 where: short stacking energy: -84.697 Base-Backbone interact. energy: -1.411 local terms energy: -131.827864 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -195.957401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.957401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.957401 (E_RNA) where: Base-Base interactions energy: -68.494 where: short stacking energy: -54.155 Base-Backbone interact. energy: -1.125 local terms energy: -126.338088 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -198.942966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.942966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.942966 (E_RNA) where: Base-Base interactions energy: -66.574 where: short stacking energy: -60.074 Base-Backbone interact. energy: -0.613 local terms energy: -131.756126 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: 0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -743.134449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.134449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.134449 (E_RNA) where: Base-Base interactions energy: -491.055 where: short stacking energy: -216.216 Base-Backbone interact. energy: 0.673 local terms energy: -252.752893 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -69.219 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: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -735.783455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.783455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.783455 (E_RNA) where: Base-Base interactions energy: -500.538 where: short stacking energy: -213.353 Base-Backbone interact. energy: -1.498 local terms energy: -233.747425 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -60.914 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -634.706471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.706471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.706471 (E_RNA) where: Base-Base interactions energy: -411.308 where: short stacking energy: -187.830 Base-Backbone interact. energy: -0.170 local terms energy: -223.228630 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -64.274 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -616.899524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.899524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.899524 (E_RNA) where: Base-Base interactions energy: -402.673 where: short stacking energy: -165.973 Base-Backbone interact. energy: -1.627 local terms energy: -212.598727 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -570.471872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471872 (E_RNA) where: Base-Base interactions energy: -356.894 where: short stacking energy: -155.208 Base-Backbone interact. energy: -1.815 local terms energy: -211.762566 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -46.946 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: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -472.854018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.854018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.854018 (E_RNA) where: Base-Base interactions energy: -285.247 where: short stacking energy: -134.817 Base-Backbone interact. energy: 4.482 local terms energy: -192.089843 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -35.408 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -432.392311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.392311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.392311 (E_RNA) where: Base-Base interactions energy: -276.170 where: short stacking energy: -95.738 Base-Backbone interact. energy: -1.124 local terms energy: -155.098413 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -266.987432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.987432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.987432 (E_RNA) where: Base-Base interactions energy: -120.511 where: short stacking energy: -73.051 Base-Backbone interact. energy: -1.356 local terms energy: -145.120064 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -191.850675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.850675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.850675 (E_RNA) where: Base-Base interactions energy: -73.416 where: short stacking energy: -39.050 Base-Backbone interact. energy: -0.845 local terms energy: -117.589375 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: 2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -194.059184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.059184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.059184 (E_RNA) where: Base-Base interactions energy: -53.374 where: short stacking energy: -49.499 Base-Backbone interact. energy: -0.555 local terms energy: -140.130266 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: 8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -750.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.939488 (E_RNA) where: Base-Base interactions energy: -518.020 where: short stacking energy: -216.465 Base-Backbone interact. energy: -0.393 local terms energy: -232.526021 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -732.688946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.688946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.688946 (E_RNA) where: Base-Base interactions energy: -484.936 where: short stacking energy: -216.862 Base-Backbone interact. energy: -1.107 local terms energy: -246.645327 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -621.009209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.009209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.009209 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -186.466 Base-Backbone interact. energy: -0.862 local terms energy: -213.902644 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -606.148729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.148729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.148729 (E_RNA) where: Base-Base interactions energy: -389.883 where: short stacking energy: -160.568 Base-Backbone interact. energy: -1.952 local terms energy: -214.314088 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -563.869142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.869142 (E_RNA) where: Base-Base interactions energy: -363.990 where: short stacking energy: -162.529 Base-Backbone interact. energy: 0.784 local terms energy: -200.662907 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -453.589765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.589765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.589765 (E_RNA) where: Base-Base interactions energy: -283.737 where: short stacking energy: -138.827 Base-Backbone interact. energy: 0.092 local terms energy: -169.944713 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -27.618 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -436.725895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.725895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.725895 (E_RNA) where: Base-Base interactions energy: -287.857 where: short stacking energy: -116.139 Base-Backbone interact. energy: -2.585 local terms energy: -146.284254 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -279.414752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.414752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.414752 (E_RNA) where: Base-Base interactions energy: -128.152 where: short stacking energy: -85.971 Base-Backbone interact. energy: 1.046 local terms energy: -152.308870 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -12.473 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: 158 Temperature: 1.300000 Total energy: -198.404868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.404868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.404868 (E_RNA) where: Base-Base interactions energy: -52.816 where: short stacking energy: -50.870 Base-Backbone interact. energy: -0.872 local terms energy: -144.717555 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -194.206218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.206218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.206218 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -52.489 Base-Backbone interact. energy: -0.591 local terms energy: -140.370731 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -749.550567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.550567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.550567 (E_RNA) where: Base-Base interactions energy: -510.123 where: short stacking energy: -212.991 Base-Backbone interact. energy: 2.149 local terms energy: -241.576552 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -741.445954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.445954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.445954 (E_RNA) where: Base-Base interactions energy: -512.514 where: short stacking energy: -213.024 Base-Backbone interact. energy: -1.379 local terms energy: -227.552708 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -77.042 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: 159 Temperature: 1.000000 Total energy: -622.910025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.910025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.910025 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -184.639 Base-Backbone interact. energy: -0.364 local terms energy: -215.452500 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -583.867461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.867461 (E_RNA) where: Base-Base interactions energy: -383.309 where: short stacking energy: -166.724 Base-Backbone interact. energy: 0.324 local terms energy: -200.881876 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -45.221 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: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -542.285103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285103 (E_RNA) where: Base-Base interactions energy: -342.396 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.474 local terms energy: -199.414364 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -489.714732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.714732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.714732 (E_RNA) where: Base-Base interactions energy: -298.356 where: short stacking energy: -140.815 Base-Backbone interact. energy: -1.158 local terms energy: -190.200939 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -437.182850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.182850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.182850 (E_RNA) where: Base-Base interactions energy: -278.358 where: short stacking energy: -116.649 Base-Backbone interact. energy: 4.021 local terms energy: -162.846510 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -21.943 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -216.555411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.555411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.555411 (E_RNA) where: Base-Base interactions energy: -64.168 where: short stacking energy: -62.118 Base-Backbone interact. energy: -0.628 local terms energy: -151.759708 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -223.654924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.654924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.654924 (E_RNA) where: Base-Base interactions energy: -89.702 where: short stacking energy: -59.870 Base-Backbone interact. energy: -0.518 local terms energy: -133.435025 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -192.503146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.503146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.503146 (E_RNA) where: Base-Base interactions energy: -79.045 where: short stacking energy: -54.344 Base-Backbone interact. energy: 0.654 local terms energy: -114.111409 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: 11.846 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -746.188716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.188716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.188716 (E_RNA) where: Base-Base interactions energy: -507.543 where: short stacking energy: -227.854 Base-Backbone interact. energy: 0.032 local terms energy: -238.677730 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -724.644428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.644428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.644428 (E_RNA) where: Base-Base interactions energy: -483.898 where: short stacking energy: -200.611 Base-Backbone interact. energy: -1.321 local terms energy: -239.425070 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -586.033804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.033804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033804 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -166.727 Base-Backbone interact. energy: -1.420 local terms energy: -206.202232 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -594.026515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.026515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.026515 (E_RNA) where: Base-Base interactions energy: -385.153 where: short stacking energy: -170.635 Base-Backbone interact. energy: 0.966 local terms energy: -209.839353 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -524.668058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.668058 (E_RNA) where: Base-Base interactions energy: -330.398 where: short stacking energy: -148.153 Base-Backbone interact. energy: -1.560 local terms energy: -192.710457 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -526.909428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.909428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909428 (E_RNA) where: Base-Base interactions energy: -333.257 where: short stacking energy: -139.073 Base-Backbone interact. energy: -2.009 local terms energy: -191.642909 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -34.209 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -472.395557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.395557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.395557 (E_RNA) where: Base-Base interactions energy: -281.277 where: short stacking energy: -136.863 Base-Backbone interact. energy: 1.008 local terms energy: -192.125918 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -208.550918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.550918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.550918 (E_RNA) where: Base-Base interactions energy: -67.680 where: short stacking energy: -49.593 Base-Backbone interact. energy: -1.077 local terms energy: -139.793394 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -237.595128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.595128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.595128 (E_RNA) where: Base-Base interactions energy: -99.527 where: short stacking energy: -47.510 Base-Backbone interact. energy: -0.761 local terms energy: -137.306469 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: 5.533 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: 160 Temperature: 1.350000 Total energy: -181.689151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.689151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.689151 (E_RNA) where: Base-Base interactions energy: -54.639 where: short stacking energy: -46.569 Base-Backbone interact. energy: 2.389 local terms energy: -129.439387 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -760.495352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.495352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.495352 (E_RNA) where: Base-Base interactions energy: -503.493 where: short stacking energy: -209.991 Base-Backbone interact. energy: 1.147 local terms energy: -258.149689 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -76.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -741.201974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.201974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.201974 (E_RNA) where: Base-Base interactions energy: -513.086 where: short stacking energy: -219.272 Base-Backbone interact. energy: -1.859 local terms energy: -226.257357 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -67.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -598.640675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640675 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -171.247 Base-Backbone interact. energy: -1.692 local terms energy: -207.536677 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -36.222 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: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -599.965515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.965515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.965515 (E_RNA) where: Base-Base interactions energy: -390.537 where: short stacking energy: -171.881 Base-Backbone interact. energy: 0.830 local terms energy: -210.258400 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.817 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -536.546540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.546540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.546540 (E_RNA) where: Base-Base interactions energy: -328.012 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.688 local terms energy: -207.846808 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -509.413524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.413524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.413524 (E_RNA) where: Base-Base interactions energy: -332.878 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.614 local terms energy: -175.921016 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -501.371607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.371607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.371607 (E_RNA) where: Base-Base interactions energy: -328.008 where: short stacking energy: -153.057 Base-Backbone interact. energy: 0.387 local terms energy: -173.751139 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -219.411314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.411314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.411314 (E_RNA) where: Base-Base interactions energy: -86.877 where: short stacking energy: -49.839 Base-Backbone interact. energy: -0.366 local terms energy: -132.168448 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -0.015 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -220.947324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.947324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.947324 (E_RNA) where: Base-Base interactions energy: -85.779 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.590 local terms energy: -134.579107 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -5.709 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: 161 Temperature: 1.350000 Total energy: -200.149554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.149554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.149554 (E_RNA) where: Base-Base interactions energy: -78.768 where: short stacking energy: -70.822 Base-Backbone interact. energy: -0.531 local terms energy: -120.850165 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: 6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -778.656657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.656657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.656657 (E_RNA) where: Base-Base interactions energy: -529.641 where: short stacking energy: -225.048 Base-Backbone interact. energy: -0.887 local terms energy: -248.128644 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -66.481 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: 162 Temperature: 0.950000 Total energy: -727.178067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.178067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.178067 (E_RNA) where: Base-Base interactions energy: -483.828 where: short stacking energy: -203.615 Base-Backbone interact. energy: -0.631 local terms energy: -242.718685 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -73.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -620.444825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.444825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.444825 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.912 local terms energy: -209.828394 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -625.984472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.984472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.984472 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -184.006 Base-Backbone interact. energy: 0.265 local terms energy: -208.677376 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -553.796850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.796850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796850 (E_RNA) where: Base-Base interactions energy: -366.407 where: short stacking energy: -158.071 Base-Backbone interact. energy: -1.107 local terms energy: -186.282486 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -553.846079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.846079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.846079 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.229 local terms energy: -188.091859 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -493.474223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.474223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.474223 (E_RNA) where: Base-Base interactions energy: -308.349 where: short stacking energy: -125.789 Base-Backbone interact. energy: 0.415 local terms energy: -185.539906 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -246.463200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.463200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.463200 (E_RNA) where: Base-Base interactions energy: -92.359 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.466 local terms energy: -153.638282 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -202.697751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.697751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.697751 (E_RNA) where: Base-Base interactions energy: -66.166 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.775 local terms energy: -135.756146 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -196.552901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.552901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.552901 (E_RNA) where: Base-Base interactions energy: -73.439 where: short stacking energy: -58.668 Base-Backbone interact. energy: -0.399 local terms energy: -122.714497 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -748.886541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.886541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.886541 (E_RNA) where: Base-Base interactions energy: -518.269 where: short stacking energy: -220.177 Base-Backbone interact. energy: -1.420 local terms energy: -229.197469 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -64.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -727.717996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.717996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.717996 (E_RNA) where: Base-Base interactions energy: -476.693 where: short stacking energy: -201.501 Base-Backbone interact. energy: -1.959 local terms energy: -249.066335 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -629.419378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.419378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.419378 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.704 local terms energy: -203.998388 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -23.920 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -618.154606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.154606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.154606 (E_RNA) where: Base-Base interactions energy: -403.371 where: short stacking energy: -159.606 Base-Backbone interact. energy: -1.259 local terms energy: -213.524365 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -44.467 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: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -569.529146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.529146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.529146 (E_RNA) where: Base-Base interactions energy: -379.753 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.482 local terms energy: -189.293996 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -596.662803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.662803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662803 (E_RNA) where: Base-Base interactions energy: -387.423 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.110 local terms energy: -209.129113 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -496.542540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.542540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.542540 (E_RNA) where: Base-Base interactions energy: -303.221 where: short stacking energy: -123.587 Base-Backbone interact. energy: 1.223 local terms energy: -194.544394 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -240.336749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.336749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.336749 (E_RNA) where: Base-Base interactions energy: -121.390 where: short stacking energy: -74.233 Base-Backbone interact. energy: 0.477 local terms energy: -119.424141 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -212.306309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.306309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.306309 (E_RNA) where: Base-Base interactions energy: -73.241 where: short stacking energy: -55.437 Base-Backbone interact. energy: -0.549 local terms energy: -138.516034 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: 4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -187.449750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.449750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.449750 (E_RNA) where: Base-Base interactions energy: -56.991 where: short stacking energy: -32.939 Base-Backbone interact. energy: -1.307 local terms energy: -129.151787 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: 16.530 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -744.370699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.370699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.370699 (E_RNA) where: Base-Base interactions energy: -490.217 where: short stacking energy: -208.749 Base-Backbone interact. energy: -0.659 local terms energy: -253.494440 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -69.805 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -736.484998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.484998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.484998 (E_RNA) where: Base-Base interactions energy: -504.291 where: short stacking energy: -200.320 Base-Backbone interact. energy: 3.077 local terms energy: -235.271145 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -650.260668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.260668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.260668 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -171.160 Base-Backbone interact. energy: 0.319 local terms energy: -216.575145 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -628.717093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.717093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.717093 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -177.230 Base-Backbone interact. energy: -1.270 local terms energy: -204.919437 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -57.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -590.579989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579989 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -171.259 Base-Backbone interact. energy: 1.538 local terms energy: -206.096212 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -23.379 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -569.927839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.927839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927839 (E_RNA) where: Base-Base interactions energy: -378.045 where: short stacking energy: -166.485 Base-Backbone interact. energy: -2.393 local terms energy: -189.489365 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -518.248599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.248599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.248599 (E_RNA) where: Base-Base interactions energy: -326.422 where: short stacking energy: -145.612 Base-Backbone interact. energy: 1.779 local terms energy: -193.605550 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -213.832875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.832875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.832875 (E_RNA) where: Base-Base interactions energy: -92.143 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.953 local terms energy: -120.736969 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: 4.803 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -193.863357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.863357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.863357 (E_RNA) where: Base-Base interactions energy: -67.474 where: short stacking energy: -47.236 Base-Backbone interact. energy: 0.475 local terms energy: -126.864073 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: 8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -184.912667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.912667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.912667 (E_RNA) where: Base-Base interactions energy: -58.502 where: short stacking energy: -32.316 Base-Backbone interact. energy: 0.260 local terms energy: -126.671192 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: 15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -758.389911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.389911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.389911 (E_RNA) where: Base-Base interactions energy: -506.418 where: short stacking energy: -233.218 Base-Backbone interact. energy: -0.275 local terms energy: -251.697017 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -77.482 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: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -749.950649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.950649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.950649 (E_RNA) where: Base-Base interactions energy: -513.711 where: short stacking energy: -224.516 Base-Backbone interact. energy: -1.523 local terms energy: -234.716679 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -71.613 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -608.205073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.205073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.205073 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -193.228 Base-Backbone interact. energy: 4.071 local terms energy: -194.459684 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -46.460 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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -618.798131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.798131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.798131 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.929 local terms energy: -210.924098 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -50.464 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: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -574.406616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.406616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.406616 (E_RNA) where: Base-Base interactions energy: -370.850 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.325 local terms energy: -203.231657 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -577.798898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.798898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798898 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -167.999 Base-Backbone interact. energy: -1.781 local terms energy: -204.841946 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -505.896466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.896466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.896466 (E_RNA) where: Base-Base interactions energy: -325.868 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.983 local terms energy: -179.046015 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -33.628 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: 165 Temperature: 1.250000 Total energy: -208.836667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.836667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.836667 (E_RNA) where: Base-Base interactions energy: -77.286 where: short stacking energy: -71.610 Base-Backbone interact. energy: 1.322 local terms energy: -132.872303 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -193.112488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.112488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.112488 (E_RNA) where: Base-Base interactions energy: -68.061 where: short stacking energy: -51.805 Base-Backbone interact. energy: -0.977 local terms energy: -124.074481 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: 7.423 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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -209.114357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.114357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.114357 (E_RNA) where: Base-Base interactions energy: -70.709 where: short stacking energy: -57.548 Base-Backbone interact. energy: -0.998 local terms energy: -137.407756 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -752.903919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.903919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.903919 (E_RNA) where: Base-Base interactions energy: -498.969 where: short stacking energy: -223.327 Base-Backbone interact. energy: -1.285 local terms energy: -252.650510 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -76.007 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -730.018112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.018112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.018112 (E_RNA) where: Base-Base interactions energy: -504.258 where: short stacking energy: -206.770 Base-Backbone interact. energy: -1.218 local terms energy: -224.542331 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -649.561958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.561958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.561958 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -180.401 Base-Backbone interact. energy: -0.446 local terms energy: -222.765590 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -614.501573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.501573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.501573 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -179.457 Base-Backbone interact. energy: 0.105 local terms energy: -202.256677 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -616.776326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.776326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.776326 (E_RNA) where: Base-Base interactions energy: -387.395 where: short stacking energy: -182.556 Base-Backbone interact. energy: -0.181 local terms energy: -229.200555 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -550.395356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.395356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.395356 (E_RNA) where: Base-Base interactions energy: -354.501 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.559 local terms energy: -195.336029 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -486.092869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.092869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.092869 (E_RNA) where: Base-Base interactions energy: -314.877 where: short stacking energy: -161.295 Base-Backbone interact. energy: -1.091 local terms energy: -170.124555 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -255.802512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.802512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.802512 (E_RNA) where: Base-Base interactions energy: -94.229 where: short stacking energy: -71.514 Base-Backbone interact. energy: -1.131 local terms energy: -160.442756 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -19.822 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -181.338201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.338201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.338201 (E_RNA) where: Base-Base interactions energy: -58.232 where: short stacking energy: -52.417 Base-Backbone interact. energy: -1.357 local terms energy: -121.748978 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: 14.892 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: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -189.963582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.963582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.963582 (E_RNA) where: Base-Base interactions energy: -70.743 where: short stacking energy: -53.167 Base-Backbone interact. energy: -0.585 local terms energy: -118.636364 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: 4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -746.544046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.544046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.544046 (E_RNA) where: Base-Base interactions energy: -494.788 where: short stacking energy: -223.484 Base-Backbone interact. energy: -0.486 local terms energy: -251.269609 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -76.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -753.988412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.988412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.988412 (E_RNA) where: Base-Base interactions energy: -518.818 where: short stacking energy: -217.324 Base-Backbone interact. energy: -1.546 local terms energy: -233.624639 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -653.384065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.384065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.384065 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -186.573 Base-Backbone interact. energy: -0.758 local terms energy: -214.671192 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -56.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -601.206453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.206453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.206453 (E_RNA) where: Base-Base interactions energy: -403.186 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.585 local terms energy: -197.435086 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -50.589 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: 167 Temperature: 1.100000 Total energy: -604.041232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041232 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -186.979 Base-Backbone interact. energy: -0.449 local terms energy: -226.364035 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -61.946 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -546.239081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.239081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239081 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.733 local terms energy: -183.556323 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.061 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: 167 Temperature: 1.200000 Total energy: -492.556162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.556162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.556162 (E_RNA) where: Base-Base interactions energy: -304.107 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.429 local terms energy: -188.019742 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -33.539 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -219.604833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.604833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.604833 (E_RNA) where: Base-Base interactions energy: -79.257 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.711 local terms energy: -139.636695 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: 8.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -208.924877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.924877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.924877 (E_RNA) where: Base-Base interactions energy: -77.082 where: short stacking energy: -54.034 Base-Backbone interact. energy: 0.845 local terms energy: -132.687386 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -192.330477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.330477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.330477 (E_RNA) where: Base-Base interactions energy: -63.101 where: short stacking energy: -57.774 Base-Backbone interact. energy: -0.703 local terms energy: -128.526280 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: 6.525 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -741.615468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.615468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.615468 (E_RNA) where: Base-Base interactions energy: -484.967 where: short stacking energy: -196.163 Base-Backbone interact. energy: -0.284 local terms energy: -256.364434 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -75.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -742.147103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.147103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.147103 (E_RNA) where: Base-Base interactions energy: -498.124 where: short stacking energy: -213.005 Base-Backbone interact. energy: -2.407 local terms energy: -241.616649 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -66.886 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: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -653.530966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.530966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.530966 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.362 local terms energy: -209.814104 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -605.021520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.021520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.021520 (E_RNA) where: Base-Base interactions energy: -388.421 where: short stacking energy: -179.446 Base-Backbone interact. energy: -0.256 local terms energy: -216.344113 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -606.565328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.565328 (E_RNA) where: Base-Base interactions energy: -374.358 where: short stacking energy: -176.119 Base-Backbone interact. energy: -0.247 local terms energy: -231.960649 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -542.928254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.928254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.928254 (E_RNA) where: Base-Base interactions energy: -346.936 where: short stacking energy: -152.892 Base-Backbone interact. energy: 0.124 local terms energy: -196.116811 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -508.863189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.863189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.863189 (E_RNA) where: Base-Base interactions energy: -321.362 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.641 local terms energy: -186.860416 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -232.306160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.306160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.306160 (E_RNA) where: Base-Base interactions energy: -98.915 where: short stacking energy: -63.821 Base-Backbone interact. energy: -0.597 local terms energy: -132.793677 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -256.730435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.730435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.730435 (E_RNA) where: Base-Base interactions energy: -103.361 where: short stacking energy: -69.995 Base-Backbone interact. energy: 2.302 local terms energy: -155.671754 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -188.668310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.668310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.668310 (E_RNA) where: Base-Base interactions energy: -69.401 where: short stacking energy: -52.970 Base-Backbone interact. energy: 0.928 local terms energy: -120.195205 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -753.068145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.068145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.068145 (E_RNA) where: Base-Base interactions energy: -511.850 where: short stacking energy: -216.966 Base-Backbone interact. energy: -2.098 local terms energy: -239.120192 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -72.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -743.272384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.272384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.272384 (E_RNA) where: Base-Base interactions energy: -502.607 where: short stacking energy: -218.615 Base-Backbone interact. energy: 1.979 local terms energy: -242.644676 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -69.132 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: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -655.606755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.606755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.606755 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.798 local terms energy: -214.469797 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -33.389 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -601.542456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.542456 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -168.739 Base-Backbone interact. energy: 0.491 local terms energy: -213.416840 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -608.906352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.906352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906352 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -186.112 Base-Backbone interact. energy: -0.125 local terms energy: -215.170321 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -558.213937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213937 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.176 local terms energy: -191.962050 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -47.484 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -543.318110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.318110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.318110 (E_RNA) where: Base-Base interactions energy: -368.563 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.522 local terms energy: -174.232217 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -303.196632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.196632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.196632 (E_RNA) where: Base-Base interactions energy: -138.133 where: short stacking energy: -57.722 Base-Backbone interact. energy: -0.984 local terms energy: -164.079497 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -208.248263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.248263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.248263 (E_RNA) where: Base-Base interactions energy: -60.544 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.525 local terms energy: -147.179584 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: 2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -186.974194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.974194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.974194 (E_RNA) where: Base-Base interactions energy: -54.763 where: short stacking energy: -41.719 Base-Backbone interact. energy: -1.964 local terms energy: -130.246963 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: 7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -758.524540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.524540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.524540 (E_RNA) where: Base-Base interactions energy: -511.438 where: short stacking energy: -206.324 Base-Backbone interact. energy: -1.230 local terms energy: -245.856852 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -737.137391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.137391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.137391 (E_RNA) where: Base-Base interactions energy: -495.556 where: short stacking energy: -211.169 Base-Backbone interact. energy: -0.702 local terms energy: -240.879665 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -72.565 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: 170 Temperature: 1.000000 Total energy: -675.125273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.125273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.125273 (E_RNA) where: Base-Base interactions energy: -450.059 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.841 local terms energy: -224.225182 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -56.288 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -609.568530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.568530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.568530 (E_RNA) where: Base-Base interactions energy: -404.274 where: short stacking energy: -157.111 Base-Backbone interact. energy: 0.352 local terms energy: -205.646913 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -46.559 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -595.639589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.639589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639589 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -177.095 Base-Backbone interact. energy: -0.093 local terms energy: -214.714242 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -523.312519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.312519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.312519 (E_RNA) where: Base-Base interactions energy: -334.099 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.637 local terms energy: -188.575922 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -534.493367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.493367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493367 (E_RNA) where: Base-Base interactions energy: -354.807 where: short stacking energy: -126.818 Base-Backbone interact. energy: 0.275 local terms energy: -179.961293 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -42.087 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: 170 Temperature: 1.250000 Total energy: -302.151515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.151515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.151515 (E_RNA) where: Base-Base interactions energy: -163.286 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.459 local terms energy: -138.406936 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -202.796182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.796182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.796182 (E_RNA) where: Base-Base interactions energy: -71.067 where: short stacking energy: -55.550 Base-Backbone interact. energy: 0.705 local terms energy: -132.434141 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -187.062628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.062628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.062628 (E_RNA) where: Base-Base interactions energy: -55.886 where: short stacking energy: -46.865 Base-Backbone interact. energy: -0.138 local terms energy: -131.038880 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: 0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -753.298181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.298181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.298181 (E_RNA) where: Base-Base interactions energy: -510.556 where: short stacking energy: -214.674 Base-Backbone interact. energy: 0.338 local terms energy: -243.080533 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -730.451605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.451605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.451605 (E_RNA) where: Base-Base interactions energy: -489.869 where: short stacking energy: -201.560 Base-Backbone interact. energy: -0.320 local terms energy: -240.262336 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -70.643 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -682.438783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.438783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.438783 (E_RNA) where: Base-Base interactions energy: -453.443 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.823 local terms energy: -228.172329 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -60.719 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: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -636.049576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.049576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.049576 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -176.374 Base-Backbone interact. energy: -0.811 local terms energy: -232.783915 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -573.821672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.821672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821672 (E_RNA) where: Base-Base interactions energy: -374.482 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.454 local terms energy: -198.885571 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -523.470622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.470622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.470622 (E_RNA) where: Base-Base interactions energy: -337.113 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.623 local terms energy: -185.734098 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -476.073741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.073741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.073741 (E_RNA) where: Base-Base interactions energy: -313.090 where: short stacking energy: -128.255 Base-Backbone interact. energy: 0.568 local terms energy: -163.551246 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -315.247091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.247091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.247091 (E_RNA) where: Base-Base interactions energy: -173.514 where: short stacking energy: -80.923 Base-Backbone interact. energy: 1.986 local terms energy: -143.718450 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -203.380469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.380469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.380469 (E_RNA) where: Base-Base interactions energy: -57.136 where: short stacking energy: -48.412 Base-Backbone interact. energy: 2.047 local terms energy: -148.290941 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -23.228 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -187.312390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.312390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.312390 (E_RNA) where: Base-Base interactions energy: -61.097 where: short stacking energy: -51.958 Base-Backbone interact. energy: 1.130 local terms energy: -127.345244 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -734.650908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.650908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.650908 (E_RNA) where: Base-Base interactions energy: -482.845 where: short stacking energy: -202.057 Base-Backbone interact. energy: -0.189 local terms energy: -251.616888 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -67.578 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -720.823179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.823179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.823179 (E_RNA) where: Base-Base interactions energy: -483.847 where: short stacking energy: -210.745 Base-Backbone interact. energy: -0.441 local terms energy: -236.535035 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -683.228767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.228767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.228767 (E_RNA) where: Base-Base interactions energy: -460.414 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.602 local terms energy: -222.212658 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -634.549665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.549665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.549665 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -198.845 Base-Backbone interact. energy: -0.712 local terms energy: -235.652199 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -548.487683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.487683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.487683 (E_RNA) where: Base-Base interactions energy: -344.613 where: short stacking energy: -134.447 Base-Backbone interact. energy: 0.025 local terms energy: -203.900489 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -41.211 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: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -533.731442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.731442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731442 (E_RNA) where: Base-Base interactions energy: -335.379 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.777 local terms energy: -197.575708 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -43.177 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: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -525.141773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.141773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.141773 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.486 local terms energy: -179.627468 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -37.693 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -301.615996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.615996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.615996 (E_RNA) where: Base-Base interactions energy: -147.895 where: short stacking energy: -70.912 Base-Backbone interact. energy: 1.205 local terms energy: -154.925764 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -210.714406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.714406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.714406 (E_RNA) where: Base-Base interactions energy: -78.043 where: short stacking energy: -57.995 Base-Backbone interact. energy: 1.476 local terms energy: -134.147604 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: 5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -202.120103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.120103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.120103 (E_RNA) where: Base-Base interactions energy: -67.715 where: short stacking energy: -41.312 Base-Backbone interact. energy: 5.296 local terms energy: -139.701720 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: 9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -763.968953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.968953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.968953 (E_RNA) where: Base-Base interactions energy: -520.500 where: short stacking energy: -227.745 Base-Backbone interact. energy: -0.410 local terms energy: -243.058599 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -73.282 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -725.385981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.385981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.385981 (E_RNA) where: Base-Base interactions energy: -482.750 where: short stacking energy: -203.448 Base-Backbone interact. energy: -1.285 local terms energy: -241.350449 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -70.216 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: 173 Temperature: 1.000000 Total energy: -682.353618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.353618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.353618 (E_RNA) where: Base-Base interactions energy: -461.943 where: short stacking energy: -177.916 Base-Backbone interact. energy: -0.965 local terms energy: -219.445035 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -58.287 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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -621.267041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.267041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.267041 (E_RNA) where: Base-Base interactions energy: -386.262 where: short stacking energy: -181.147 Base-Backbone interact. energy: -0.713 local terms energy: -234.292464 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -64.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -563.939433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.939433 (E_RNA) where: Base-Base interactions energy: -364.316 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.241 local terms energy: -199.382337 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -526.033189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.033189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.033189 (E_RNA) where: Base-Base interactions energy: -319.741 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.629 local terms energy: -205.662755 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -543.211653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.211653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211653 (E_RNA) where: Base-Base interactions energy: -349.815 where: short stacking energy: -167.677 Base-Backbone interact. energy: 0.889 local terms energy: -194.285489 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -284.618953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.618953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.618953 (E_RNA) where: Base-Base interactions energy: -135.261 where: short stacking energy: -59.499 Base-Backbone interact. energy: 0.189 local terms energy: -149.547498 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: 2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -199.078345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.078345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.078345 (E_RNA) where: Base-Base interactions energy: -49.423 where: short stacking energy: -47.592 Base-Backbone interact. energy: 4.287 local terms energy: -153.942214 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: 4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -197.616307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.616307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.616307 (E_RNA) where: Base-Base interactions energy: -78.708 where: short stacking energy: -48.150 Base-Backbone interact. energy: 1.849 local terms energy: -120.757430 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -762.321056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.321056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.321056 (E_RNA) where: Base-Base interactions energy: -517.228 where: short stacking energy: -227.426 Base-Backbone interact. energy: -0.199 local terms energy: -244.894301 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -68.706 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -754.524700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.524700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.524700 (E_RNA) where: Base-Base interactions energy: -491.936 where: short stacking energy: -218.283 Base-Backbone interact. energy: -1.400 local terms energy: -261.188420 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -78.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -671.286280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.286280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.286280 (E_RNA) where: Base-Base interactions energy: -457.620 where: short stacking energy: -180.573 Base-Backbone interact. energy: -0.748 local terms energy: -212.918730 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -619.563077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.563077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.563077 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -175.742 Base-Backbone interact. energy: 0.637 local terms energy: -224.804471 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -59.048 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: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -576.760015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.760015 (E_RNA) where: Base-Base interactions energy: -361.432 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.861 local terms energy: -214.467446 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -48.008 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: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -508.113512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.113512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.113512 (E_RNA) where: Base-Base interactions energy: -330.732 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.223 local terms energy: -177.158132 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -512.610608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.610608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.610608 (E_RNA) where: Base-Base interactions energy: -325.568 where: short stacking energy: -134.561 Base-Backbone interact. energy: 1.711 local terms energy: -188.753528 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -36.518 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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -225.517951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.517951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.517951 (E_RNA) where: Base-Base interactions energy: -109.773 where: short stacking energy: -43.958 Base-Backbone interact. energy: 0.927 local terms energy: -116.672494 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: 6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -197.343818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.343818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.343818 (E_RNA) where: Base-Base interactions energy: -59.672 where: short stacking energy: -45.509 Base-Backbone interact. energy: -0.998 local terms energy: -136.673565 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -189.862519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.862519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.862519 (E_RNA) where: Base-Base interactions energy: -49.747 where: short stacking energy: -49.400 Base-Backbone interact. energy: -1.058 local terms energy: -139.057466 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -759.181833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.181833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.181833 (E_RNA) where: Base-Base interactions energy: -513.358 where: short stacking energy: -209.669 Base-Backbone interact. energy: -1.070 local terms energy: -244.754037 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -726.640086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.640086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.640086 (E_RNA) where: Base-Base interactions energy: -480.891 where: short stacking energy: -208.473 Base-Backbone interact. energy: -1.024 local terms energy: -244.724446 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -75.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -673.728739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.728739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.728739 (E_RNA) where: Base-Base interactions energy: -451.073 where: short stacking energy: -185.853 Base-Backbone interact. energy: -1.187 local terms energy: -221.468181 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -59.201 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -626.109415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.109415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.109415 (E_RNA) where: Base-Base interactions energy: -413.608 where: short stacking energy: -201.035 Base-Backbone interact. energy: -1.309 local terms energy: -211.192444 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -569.357166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.357166 (E_RNA) where: Base-Base interactions energy: -383.210 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.358 local terms energy: -185.789228 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -46.776 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -542.023376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.023376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023376 (E_RNA) where: Base-Base interactions energy: -335.160 where: short stacking energy: -133.431 Base-Backbone interact. energy: -0.455 local terms energy: -206.408123 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -40.768 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: 175 Temperature: 1.200000 Total energy: -453.914533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.914533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.914533 (E_RNA) where: Base-Base interactions energy: -275.183 where: short stacking energy: -116.147 Base-Backbone interact. energy: -1.003 local terms energy: -177.728703 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -22.667 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: 175 Temperature: 1.250000 Total energy: -219.935722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.935722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.935722 (E_RNA) where: Base-Base interactions energy: -83.235 where: short stacking energy: -82.332 Base-Backbone interact. energy: 0.484 local terms energy: -137.184324 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -213.591511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.591511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.591511 (E_RNA) where: Base-Base interactions energy: -76.629 where: short stacking energy: -48.142 Base-Backbone interact. energy: -1.125 local terms energy: -135.837970 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -194.230769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.230769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.230769 (E_RNA) where: Base-Base interactions energy: -70.132 where: short stacking energy: -52.404 Base-Backbone interact. energy: -0.160 local terms energy: -123.938182 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: 2.564 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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -752.175702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.175702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.175702 (E_RNA) where: Base-Base interactions energy: -505.162 where: short stacking energy: -215.933 Base-Backbone interact. energy: 0.484 local terms energy: -247.497310 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -714.603937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.603937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.603937 (E_RNA) where: Base-Base interactions energy: -457.627 where: short stacking energy: -215.347 Base-Backbone interact. energy: -1.110 local terms energy: -255.866807 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -70.824 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -654.302178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.302178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.302178 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -189.905 Base-Backbone interact. energy: 0.214 local terms energy: -236.396088 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -68.453 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -665.791166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.791166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.791166 (E_RNA) where: Base-Base interactions energy: -450.278 where: short stacking energy: -184.054 Base-Backbone interact. energy: -0.559 local terms energy: -214.953380 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -54.649 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -553.902176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.902176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.902176 (E_RNA) where: Base-Base interactions energy: -369.998 where: short stacking energy: -133.478 Base-Backbone interact. energy: 0.325 local terms energy: -184.228973 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -484.410369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.410369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.410369 (E_RNA) where: Base-Base interactions energy: -314.353 where: short stacking energy: -134.885 Base-Backbone interact. energy: 1.422 local terms energy: -171.479122 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -28.796 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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -468.805151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.805151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.805151 (E_RNA) where: Base-Base interactions energy: -274.349 where: short stacking energy: -137.492 Base-Backbone interact. energy: -0.583 local terms energy: -193.872267 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.588 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -207.159141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.159141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.159141 (E_RNA) where: Base-Base interactions energy: -66.551 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.616 local terms energy: -139.992064 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: 5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -239.157986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.157986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.157986 (E_RNA) where: Base-Base interactions energy: -90.222 where: short stacking energy: -69.033 Base-Backbone interact. energy: -1.184 local terms energy: -147.751374 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -198.383107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.383107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.383107 (E_RNA) where: Base-Base interactions energy: -71.222 where: short stacking energy: -63.049 Base-Backbone interact. energy: -1.050 local terms energy: -126.111593 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -762.542168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.542168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.542168 (E_RNA) where: Base-Base interactions energy: -523.226 where: short stacking energy: -223.883 Base-Backbone interact. energy: -2.040 local terms energy: -237.276870 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -714.761463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.761463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.761463 (E_RNA) where: Base-Base interactions energy: -464.992 where: short stacking energy: -199.844 Base-Backbone interact. energy: -0.195 local terms energy: -249.574333 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -70.193 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -634.553385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.553385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.553385 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -194.261 Base-Backbone interact. energy: -2.499 local terms energy: -217.856192 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -67.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -661.182406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.182406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.182406 (E_RNA) where: Base-Base interactions energy: -455.246 where: short stacking energy: -180.351 Base-Backbone interact. energy: -0.309 local terms energy: -205.627414 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -578.234344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.234344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234344 (E_RNA) where: Base-Base interactions energy: -375.624 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.746 local terms energy: -201.864485 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -493.277993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.277993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.277993 (E_RNA) where: Base-Base interactions energy: -307.294 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.494 local terms energy: -185.489993 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -23.983 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: 177 Temperature: 1.200000 Total energy: -449.732408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.732408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.732408 (E_RNA) where: Base-Base interactions energy: -279.967 where: short stacking energy: -128.219 Base-Backbone interact. energy: -1.102 local terms energy: -168.663669 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -32.131 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -233.041519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.041519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.041519 (E_RNA) where: Base-Base interactions energy: -68.830 where: short stacking energy: -62.941 Base-Backbone interact. energy: -0.606 local terms energy: -163.605901 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -228.142864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.142864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.142864 (E_RNA) where: Base-Base interactions energy: -83.126 where: short stacking energy: -63.609 Base-Backbone interact. energy: 1.689 local terms energy: -146.706229 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -4.152 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -204.342086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.342086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.342086 (E_RNA) where: Base-Base interactions energy: -95.533 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.992 local terms energy: -107.817783 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -11.830 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -757.962719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.962719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.962719 (E_RNA) where: Base-Base interactions energy: -520.076 where: short stacking energy: -225.708 Base-Backbone interact. energy: -0.666 local terms energy: -237.220577 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -68.242 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -718.483378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.483378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.483378 (E_RNA) where: Base-Base interactions energy: -480.531 where: short stacking energy: -189.875 Base-Backbone interact. energy: -0.783 local terms energy: -237.169093 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -68.019 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: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -652.148146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.148146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.148146 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -172.209 Base-Backbone interact. energy: -1.640 local terms energy: -218.579405 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -64.082 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: 178 Temperature: 1.050000 Total energy: -615.134630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.134630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.134630 (E_RNA) where: Base-Base interactions energy: -400.693 where: short stacking energy: -166.291 Base-Backbone interact. energy: -1.691 local terms energy: -212.750455 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -581.757682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757682 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.769 local terms energy: -197.512074 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -516.531945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.531945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.531945 (E_RNA) where: Base-Base interactions energy: -318.150 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.969 local terms energy: -197.412551 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -397.426488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.426488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.426488 (E_RNA) where: Base-Base interactions energy: -232.746 where: short stacking energy: -94.188 Base-Backbone interact. energy: 0.713 local terms energy: -165.392908 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -262.688617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.688617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.688617 (E_RNA) where: Base-Base interactions energy: -129.540 where: short stacking energy: -84.943 Base-Backbone interact. energy: 1.132 local terms energy: -134.280748 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.950 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: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -200.636116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.636116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.636116 (E_RNA) where: Base-Base interactions energy: -72.374 where: short stacking energy: -52.948 Base-Backbone interact. energy: 0.437 local terms energy: -128.698850 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -199.237592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.237592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.237592 (E_RNA) where: Base-Base interactions energy: -71.644 where: short stacking energy: -57.877 Base-Backbone interact. energy: 0.602 local terms energy: -128.196049 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -1.545 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -763.201534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.201534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.201534 (E_RNA) where: Base-Base interactions energy: -531.694 where: short stacking energy: -222.894 Base-Backbone interact. energy: 0.046 local terms energy: -231.553562 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -70.061 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -720.304084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.304084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.304084 (E_RNA) where: Base-Base interactions energy: -490.716 where: short stacking energy: -210.294 Base-Backbone interact. energy: 1.082 local terms energy: -230.670337 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -640.823929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.823929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.823929 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -167.340 Base-Backbone interact. energy: 1.602 local terms energy: -227.804278 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -59.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -617.419045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.419045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.419045 (E_RNA) where: Base-Base interactions energy: -405.452 where: short stacking energy: -175.287 Base-Backbone interact. energy: 2.375 local terms energy: -214.342545 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -60.313 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -556.782183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782183 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -149.737 Base-Backbone interact. energy: -1.012 local terms energy: -177.494281 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -516.415597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.415597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.415597 (E_RNA) where: Base-Base interactions energy: -327.870 where: short stacking energy: -138.491 Base-Backbone interact. energy: 2.689 local terms energy: -191.234567 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -382.814655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.814655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814655 (E_RNA) where: Base-Base interactions energy: -219.143 where: short stacking energy: -125.088 Base-Backbone interact. energy: -1.282 local terms energy: -162.390401 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -197.958255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.958255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.958255 (E_RNA) where: Base-Base interactions energy: -57.117 where: short stacking energy: -55.476 Base-Backbone interact. energy: -0.427 local terms energy: -140.413773 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -3.882 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: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -208.806821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.806821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.806821 (E_RNA) where: Base-Base interactions energy: -81.652 where: short stacking energy: -60.776 Base-Backbone interact. energy: -0.758 local terms energy: -126.395955 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -1.670 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -210.054852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.054852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.054852 (E_RNA) where: Base-Base interactions energy: -95.193 where: short stacking energy: -58.565 Base-Backbone interact. energy: 0.051 local terms energy: -114.913465 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -750.986120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.986120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.986120 (E_RNA) where: Base-Base interactions energy: -505.574 where: short stacking energy: -214.729 Base-Backbone interact. energy: -0.717 local terms energy: -244.694667 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -67.128 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -724.159169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.159169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.159169 (E_RNA) where: Base-Base interactions energy: -475.538 where: short stacking energy: -203.527 Base-Backbone interact. energy: 1.730 local terms energy: -250.351634 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -70.245 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: 180 Temperature: 1.000000 Total energy: -666.057667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.057667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.057667 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -193.341 Base-Backbone interact. energy: 0.109 local terms energy: -225.548821 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -60.288 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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -591.051857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051857 (E_RNA) where: Base-Base interactions energy: -384.517 where: short stacking energy: -179.528 Base-Backbone interact. energy: 0.445 local terms energy: -206.980747 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -579.332889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332889 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.872 local terms energy: -207.840913 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -531.709067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.709067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.709067 (E_RNA) where: Base-Base interactions energy: -340.408 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.746 local terms energy: -190.554882 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -354.879957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.879957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.879957 (E_RNA) where: Base-Base interactions energy: -204.689 where: short stacking energy: -88.463 Base-Backbone interact. energy: 0.233 local terms energy: -150.423313 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -14.109 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -220.451636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.451636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.451636 (E_RNA) where: Base-Base interactions energy: -78.507 where: short stacking energy: -60.501 Base-Backbone interact. energy: -0.344 local terms energy: -141.601343 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -225.677997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.677997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.677997 (E_RNA) where: Base-Base interactions energy: -92.431 where: short stacking energy: -68.621 Base-Backbone interact. energy: -0.918 local terms energy: -132.328599 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: 0.017 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: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -198.181738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.181738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.181738 (E_RNA) where: Base-Base interactions energy: -57.625 where: short stacking energy: -55.465 Base-Backbone interact. energy: -1.244 local terms energy: -139.312724 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -762.456776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.456776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.456776 (E_RNA) where: Base-Base interactions energy: -518.618 where: short stacking energy: -227.546 Base-Backbone interact. energy: -1.219 local terms energy: -242.619590 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -71.111 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: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -732.613788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.613788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.613788 (E_RNA) where: Base-Base interactions energy: -489.070 where: short stacking energy: -214.485 Base-Backbone interact. energy: -0.417 local terms energy: -243.126840 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -73.977 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: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -685.810389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.810389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.810389 (E_RNA) where: Base-Base interactions energy: -473.237 where: short stacking energy: -199.223 Base-Backbone interact. energy: -0.288 local terms energy: -212.285936 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -59.551 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -606.768587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.768587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.768587 (E_RNA) where: Base-Base interactions energy: -383.559 where: short stacking energy: -174.998 Base-Backbone interact. energy: 0.928 local terms energy: -224.137981 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -575.591052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.591052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591052 (E_RNA) where: Base-Base interactions energy: -378.754 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.769 local terms energy: -196.067496 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -39.126 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -526.814643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.814643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.814643 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -149.991 Base-Backbone interact. energy: -1.430 local terms energy: -195.374966 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -23.576 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -395.928266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.928266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.928266 (E_RNA) where: Base-Base interactions energy: -226.219 where: short stacking energy: -115.139 Base-Backbone interact. energy: 1.231 local terms energy: -170.940477 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -23.546 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: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -211.857907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.857907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.857907 (E_RNA) where: Base-Base interactions energy: -69.496 where: short stacking energy: -43.331 Base-Backbone interact. energy: -0.518 local terms energy: -141.844627 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -188.398872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.398872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.398872 (E_RNA) where: Base-Base interactions energy: -66.968 where: short stacking energy: -57.042 Base-Backbone interact. energy: -0.278 local terms energy: -121.152567 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -0.250 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: 181 Temperature: 1.350000 Total energy: -196.447378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.447378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.447378 (E_RNA) where: Base-Base interactions energy: -69.463 where: short stacking energy: -56.474 Base-Backbone interact. energy: -1.249 local terms energy: -125.735161 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: 4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -743.244537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.244537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.244537 (E_RNA) where: Base-Base interactions energy: -510.601 where: short stacking energy: -211.603 Base-Backbone interact. energy: -0.823 local terms energy: -231.820365 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -66.072 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -728.690542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.690542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.690542 (E_RNA) where: Base-Base interactions energy: -495.457 where: short stacking energy: -208.671 Base-Backbone interact. energy: -1.122 local terms energy: -232.112158 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -68.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -677.632580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.632580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.632580 (E_RNA) where: Base-Base interactions energy: -447.057 where: short stacking energy: -170.381 Base-Backbone interact. energy: -2.461 local terms energy: -228.114736 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -58.740 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -630.314509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.314509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.314509 (E_RNA) where: Base-Base interactions energy: -415.237 where: short stacking energy: -189.244 Base-Backbone interact. energy: -0.681 local terms energy: -214.396948 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -569.200854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.200854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.200854 (E_RNA) where: Base-Base interactions energy: -383.606 where: short stacking energy: -138.576 Base-Backbone interact. energy: 4.938 local terms energy: -190.532368 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -535.155856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.155856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.155856 (E_RNA) where: Base-Base interactions energy: -334.878 where: short stacking energy: -142.992 Base-Backbone interact. energy: 1.893 local terms energy: -202.170904 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -52.779 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -445.773390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.773390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.773390 (E_RNA) where: Base-Base interactions energy: -269.680 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.396 local terms energy: -175.698232 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -32.737 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: 182 Temperature: 1.250000 Total energy: -229.630187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.630187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.630187 (E_RNA) where: Base-Base interactions energy: -94.758 where: short stacking energy: -63.706 Base-Backbone interact. energy: -1.290 local terms energy: -133.581911 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -225.379711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.379711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.379711 (E_RNA) where: Base-Base interactions energy: -97.489 where: short stacking energy: -71.855 Base-Backbone interact. energy: 1.052 local terms energy: -128.942685 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -190.052923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.052923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.052923 (E_RNA) where: Base-Base interactions energy: -50.288 where: short stacking energy: -39.733 Base-Backbone interact. energy: -0.677 local terms energy: -139.087848 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: 8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -755.691879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.691879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.691879 (E_RNA) where: Base-Base interactions energy: -516.021 where: short stacking energy: -211.085 Base-Backbone interact. energy: -0.385 local terms energy: -239.286123 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -727.270755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.270755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.270755 (E_RNA) where: Base-Base interactions energy: -487.230 where: short stacking energy: -210.348 Base-Backbone interact. energy: -0.766 local terms energy: -239.274866 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -69.448 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -692.828537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.828537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.828537 (E_RNA) where: Base-Base interactions energy: -469.936 where: short stacking energy: -196.814 Base-Backbone interact. energy: -1.607 local terms energy: -221.285795 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -613.770038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.770038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.770038 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -180.692 Base-Backbone interact. energy: 2.282 local terms energy: -219.191697 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -574.976717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.976717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976717 (E_RNA) where: Base-Base interactions energy: -372.806 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.092 local terms energy: -202.078739 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -517.890652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.890652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.890652 (E_RNA) where: Base-Base interactions energy: -330.898 where: short stacking energy: -136.324 Base-Backbone interact. energy: 0.399 local terms energy: -187.391844 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -26.143 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -481.743306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.743306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.743306 (E_RNA) where: Base-Base interactions energy: -301.934 where: short stacking energy: -143.952 Base-Backbone interact. energy: 0.133 local terms energy: -179.942074 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -46.058 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -213.683006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.683006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.683006 (E_RNA) where: Base-Base interactions energy: -77.554 where: short stacking energy: -46.902 Base-Backbone interact. energy: -0.470 local terms energy: -135.658247 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -209.569315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.569315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.569315 (E_RNA) where: Base-Base interactions energy: -86.675 where: short stacking energy: -56.154 Base-Backbone interact. energy: -0.130 local terms energy: -122.764060 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -188.184333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.184333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.184333 (E_RNA) where: Base-Base interactions energy: -64.116 where: short stacking energy: -46.482 Base-Backbone interact. energy: 0.382 local terms energy: -124.451004 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: 10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -758.182129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.182129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.182129 (E_RNA) where: Base-Base interactions energy: -513.784 where: short stacking energy: -211.148 Base-Backbone interact. energy: -1.122 local terms energy: -243.276627 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -73.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -709.376524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.376524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.376524 (E_RNA) where: Base-Base interactions energy: -469.791 where: short stacking energy: -196.434 Base-Backbone interact. energy: -0.547 local terms energy: -239.038952 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -73.680 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -694.557653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.557653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.557653 (E_RNA) where: Base-Base interactions energy: -470.287 where: short stacking energy: -184.209 Base-Backbone interact. energy: -0.234 local terms energy: -224.036648 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -58.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -621.941880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.941880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.941880 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -176.614 Base-Backbone interact. energy: -0.399 local terms energy: -214.060215 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -54.268 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -570.050729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050729 (E_RNA) where: Base-Base interactions energy: -368.240 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.509 local terms energy: -201.302050 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -540.063405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063405 (E_RNA) where: Base-Base interactions energy: -345.148 where: short stacking energy: -151.466 Base-Backbone interact. energy: -1.277 local terms energy: -193.638039 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -488.950158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.950158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.950158 (E_RNA) where: Base-Base interactions energy: -298.536 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.066 local terms energy: -190.347807 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -205.756879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.756879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.756879 (E_RNA) where: Base-Base interactions energy: -75.446 where: short stacking energy: -53.140 Base-Backbone interact. energy: 0.076 local terms energy: -130.387366 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -220.164781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.164781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.164781 (E_RNA) where: Base-Base interactions energy: -96.797 where: short stacking energy: -59.529 Base-Backbone interact. energy: 3.709 local terms energy: -127.077599 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: 1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -221.836171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.836171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.836171 (E_RNA) where: Base-Base interactions energy: -98.283 where: short stacking energy: -69.459 Base-Backbone interact. energy: -0.284 local terms energy: -123.269428 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -746.568112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.568112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.568112 (E_RNA) where: Base-Base interactions energy: -503.676 where: short stacking energy: -201.085 Base-Backbone interact. energy: -0.405 local terms energy: -242.487039 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -66.107 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -698.274690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.274690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.274690 (E_RNA) where: Base-Base interactions energy: -475.231 where: short stacking energy: -183.458 Base-Backbone interact. energy: -1.390 local terms energy: -221.653669 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -57.460 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -697.895392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.895392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.895392 (E_RNA) where: Base-Base interactions energy: -476.386 where: short stacking energy: -190.354 Base-Backbone interact. energy: 0.137 local terms energy: -221.646203 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -665.519800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.519800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.519800 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -206.269 Base-Backbone interact. energy: -0.721 local terms energy: -238.781224 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -562.986695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.986695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986695 (E_RNA) where: Base-Base interactions energy: -344.945 where: short stacking energy: -155.239 Base-Backbone interact. energy: -1.568 local terms energy: -216.473656 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -530.554016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.554016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.554016 (E_RNA) where: Base-Base interactions energy: -332.084 where: short stacking energy: -149.143 Base-Backbone interact. energy: -1.911 local terms energy: -196.559565 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -46.942 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: 185 Temperature: 1.200000 Total energy: -453.415490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.415490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.415490 (E_RNA) where: Base-Base interactions energy: -284.253 where: short stacking energy: -123.686 Base-Backbone interact. energy: 3.059 local terms energy: -172.222239 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -23.004 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -212.808300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.808300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.808300 (E_RNA) where: Base-Base interactions energy: -82.412 where: short stacking energy: -59.672 Base-Backbone interact. energy: -0.918 local terms energy: -129.477910 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: 11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -208.082980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.082980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.082980 (E_RNA) where: Base-Base interactions energy: -91.352 where: short stacking energy: -55.150 Base-Backbone interact. energy: 0.272 local terms energy: -117.003149 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: 5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -193.527741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.527741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.527741 (E_RNA) where: Base-Base interactions energy: -68.897 where: short stacking energy: -39.193 Base-Backbone interact. energy: -0.213 local terms energy: -124.418061 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: 9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -744.215864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.215864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.215864 (E_RNA) where: Base-Base interactions energy: -505.277 where: short stacking energy: -220.233 Base-Backbone interact. energy: 0.721 local terms energy: -239.659525 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -68.177 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: 186 Temperature: 0.950000 Total energy: -699.465563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.465563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.465563 (E_RNA) where: Base-Base interactions energy: -470.467 where: short stacking energy: -194.990 Base-Backbone interact. energy: -0.041 local terms energy: -228.957522 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -59.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -694.587893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.587893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.587893 (E_RNA) where: Base-Base interactions energy: -482.792 where: short stacking energy: -200.593 Base-Backbone interact. energy: -1.429 local terms energy: -210.366772 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -640.947351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.947351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.947351 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -188.167 Base-Backbone interact. energy: 0.464 local terms energy: -223.498157 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -541.314464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.314464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.314464 (E_RNA) where: Base-Base interactions energy: -349.170 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.436 local terms energy: -191.708274 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -523.847399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.847399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.847399 (E_RNA) where: Base-Base interactions energy: -341.372 where: short stacking energy: -139.137 Base-Backbone interact. energy: 0.352 local terms energy: -182.826911 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -449.004316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.004316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.004316 (E_RNA) where: Base-Base interactions energy: -274.829 where: short stacking energy: -136.541 Base-Backbone interact. energy: 0.047 local terms energy: -174.222611 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -218.658253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.658253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.658253 (E_RNA) where: Base-Base interactions energy: -89.139 where: short stacking energy: -59.723 Base-Backbone interact. energy: -2.154 local terms energy: -127.365344 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: 1.170 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: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -210.716716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.716716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.716716 (E_RNA) where: Base-Base interactions energy: -76.675 where: short stacking energy: -38.356 Base-Backbone interact. energy: 1.532 local terms energy: -135.573077 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -186.698320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.698320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.698320 (E_RNA) where: Base-Base interactions energy: -65.565 where: short stacking energy: -30.058 Base-Backbone interact. energy: -1.696 local terms energy: -119.437122 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: 12.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -748.346160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.346160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.346160 (E_RNA) where: Base-Base interactions energy: -500.166 where: short stacking energy: -214.001 Base-Backbone interact. energy: 0.337 local terms energy: -248.517239 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -703.105610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.105610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.105610 (E_RNA) where: Base-Base interactions energy: -472.320 where: short stacking energy: -207.794 Base-Backbone interact. energy: -0.411 local terms energy: -230.374669 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -687.036567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.036567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.036567 (E_RNA) where: Base-Base interactions energy: -460.214 where: short stacking energy: -181.442 Base-Backbone interact. energy: -0.987 local terms energy: -225.836175 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -536.764948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.764948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764948 (E_RNA) where: Base-Base interactions energy: -354.156 where: short stacking energy: -130.138 Base-Backbone interact. energy: -1.915 local terms energy: -180.693777 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -619.074221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.074221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.074221 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.652 local terms energy: -214.858496 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -56.923 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -508.103023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.103023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.103023 (E_RNA) where: Base-Base interactions energy: -335.777 where: short stacking energy: -134.691 Base-Backbone interact. energy: -1.235 local terms energy: -171.091078 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -23.413 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -447.262815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.262815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.262815 (E_RNA) where: Base-Base interactions energy: -278.816 where: short stacking energy: -120.086 Base-Backbone interact. energy: 1.835 local terms energy: -170.281078 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -32.700 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -203.154231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.154231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.154231 (E_RNA) where: Base-Base interactions energy: -59.501 where: short stacking energy: -51.719 Base-Backbone interact. energy: -0.944 local terms energy: -142.708802 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -1.914 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -205.161502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.161502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.161502 (E_RNA) where: Base-Base interactions energy: -70.700 where: short stacking energy: -61.069 Base-Backbone interact. energy: -0.314 local terms energy: -134.146713 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -189.296882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.296882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.296882 (E_RNA) where: Base-Base interactions energy: -59.381 where: short stacking energy: -42.670 Base-Backbone interact. energy: -0.537 local terms energy: -129.378687 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: 1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -717.869328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.869328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.869328 (E_RNA) where: Base-Base interactions energy: -488.152 where: short stacking energy: -202.778 Base-Backbone interact. energy: -0.653 local terms energy: -229.063767 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -66.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -718.363412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.363412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.363412 (E_RNA) where: Base-Base interactions energy: -470.705 where: short stacking energy: -203.737 Base-Backbone interact. energy: -1.167 local terms energy: -246.491001 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -72.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -675.767361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.767361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.767361 (E_RNA) where: Base-Base interactions energy: -448.950 where: short stacking energy: -186.082 Base-Backbone interact. energy: -1.881 local terms energy: -224.935864 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -586.728353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728353 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.185 local terms energy: -206.692674 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -595.673072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673072 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -181.875 Base-Backbone interact. energy: 1.478 local terms energy: -220.131800 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -533.628372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.628372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.628372 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -125.253 Base-Backbone interact. energy: -1.262 local terms energy: -182.853510 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -464.157005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.157005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.157005 (E_RNA) where: Base-Base interactions energy: -295.332 where: short stacking energy: -128.581 Base-Backbone interact. energy: 2.179 local terms energy: -171.003896 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -236.895254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.895254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.895254 (E_RNA) where: Base-Base interactions energy: -103.451 where: short stacking energy: -64.164 Base-Backbone interact. energy: 0.752 local terms energy: -134.196371 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: 6.892 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -199.831583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.831583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.831583 (E_RNA) where: Base-Base interactions energy: -77.707 where: short stacking energy: -44.245 Base-Backbone interact. energy: 0.231 local terms energy: -122.355015 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: 7.681 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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -220.238464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.238464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.238464 (E_RNA) where: Base-Base interactions energy: -95.167 where: short stacking energy: -62.346 Base-Backbone interact. energy: -1.747 local terms energy: -123.324437 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -727.181472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.181472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.181472 (E_RNA) where: Base-Base interactions energy: -486.812 where: short stacking energy: -208.757 Base-Backbone interact. energy: -0.847 local terms energy: -239.522206 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -67.681 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -695.199133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.199133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.199133 (E_RNA) where: Base-Base interactions energy: -449.453 where: short stacking energy: -205.439 Base-Backbone interact. energy: -1.312 local terms energy: -244.434781 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -68.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -691.828254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.828254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.828254 (E_RNA) where: Base-Base interactions energy: -472.476 where: short stacking energy: -188.227 Base-Backbone interact. energy: 1.979 local terms energy: -221.331609 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -588.418941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418941 (E_RNA) where: Base-Base interactions energy: -382.276 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.699 local terms energy: -205.443811 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -32.048 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -608.028382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.028382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.028382 (E_RNA) where: Base-Base interactions energy: -390.293 where: short stacking energy: -171.450 Base-Backbone interact. energy: 0.049 local terms energy: -217.785135 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -55.542 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -528.852800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.852800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.852800 (E_RNA) where: Base-Base interactions energy: -341.724 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.993 local terms energy: -186.135323 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -507.709736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.709736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.709736 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.912 local terms energy: -179.550203 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -35.448 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: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -224.646069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.646069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.646069 (E_RNA) where: Base-Base interactions energy: -85.923 where: short stacking energy: -82.804 Base-Backbone interact. energy: 5.129 local terms energy: -143.852550 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -273.250779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.250779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.250779 (E_RNA) where: Base-Base interactions energy: -144.576 where: short stacking energy: -70.824 Base-Backbone interact. energy: -1.989 local terms energy: -126.685862 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -0.739 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -192.082982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.082982 (E_RNA) where: Base-Base interactions energy: -49.844 where: short stacking energy: -44.631 Base-Backbone interact. energy: 2.759 local terms energy: -144.997953 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -0.296 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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -720.142300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.142300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.142300 (E_RNA) where: Base-Base interactions energy: -473.884 where: short stacking energy: -229.077 Base-Backbone interact. energy: -0.997 local terms energy: -245.261103 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -720.576373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.576373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.576373 (E_RNA) where: Base-Base interactions energy: -494.365 where: short stacking energy: -204.500 Base-Backbone interact. energy: -1.065 local terms energy: -225.146959 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -67.337 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -703.728279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.728279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.728279 (E_RNA) where: Base-Base interactions energy: -474.771 where: short stacking energy: -197.030 Base-Backbone interact. energy: -0.902 local terms energy: -228.054801 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -620.803847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.803847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.803847 (E_RNA) where: Base-Base interactions energy: -403.399 where: short stacking energy: -169.383 Base-Backbone interact. energy: -1.235 local terms energy: -216.169428 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -592.062617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.062617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062617 (E_RNA) where: Base-Base interactions energy: -374.444 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.353 local terms energy: -217.265106 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -516.545448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.545448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545448 (E_RNA) where: Base-Base interactions energy: -329.117 where: short stacking energy: -144.612 Base-Backbone interact. energy: -1.029 local terms energy: -186.399186 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -474.111988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.111988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.111988 (E_RNA) where: Base-Base interactions energy: -302.080 where: short stacking energy: -120.141 Base-Backbone interact. energy: 2.191 local terms energy: -174.223214 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -28.407 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -225.439200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.439200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.439200 (E_RNA) where: Base-Base interactions energy: -96.724 where: short stacking energy: -70.081 Base-Backbone interact. energy: 1.414 local terms energy: -130.128594 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: 1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -209.884258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.884258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.884258 (E_RNA) where: Base-Base interactions energy: -71.656 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.241 local terms energy: -137.986920 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -207.419832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.419832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.419832 (E_RNA) where: Base-Base interactions energy: -77.774 where: short stacking energy: -45.939 Base-Backbone interact. energy: 8.618 local terms energy: -138.264106 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: 8.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -744.521726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.521726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.521726 (E_RNA) where: Base-Base interactions energy: -492.334 where: short stacking energy: -230.905 Base-Backbone interact. energy: -1.056 local terms energy: -251.132197 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -734.227367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.227367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.227367 (E_RNA) where: Base-Base interactions energy: -486.773 where: short stacking energy: -212.816 Base-Backbone interact. energy: -0.074 local terms energy: -247.380951 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -65.480 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -675.607291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.607291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.607291 (E_RNA) where: Base-Base interactions energy: -451.381 where: short stacking energy: -197.668 Base-Backbone interact. energy: -0.398 local terms energy: -223.828299 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -636.773311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.773311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.773311 (E_RNA) where: Base-Base interactions energy: -402.289 where: short stacking energy: -184.889 Base-Backbone interact. energy: -0.713 local terms energy: -233.771421 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -64.472 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: 191 Temperature: 1.100000 Total energy: -586.312894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.312894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312894 (E_RNA) where: Base-Base interactions energy: -394.648 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.117 local terms energy: -191.548267 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -498.572645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.572645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.572645 (E_RNA) where: Base-Base interactions energy: -314.644 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.820 local terms energy: -183.108717 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -29.900 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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -474.878968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.878968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.878968 (E_RNA) where: Base-Base interactions energy: -303.021 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.313 local terms energy: -171.544370 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -31.419 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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -212.692616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.692616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.692616 (E_RNA) where: Base-Base interactions energy: -64.581 where: short stacking energy: -48.764 Base-Backbone interact. energy: -2.493 local terms energy: -145.618494 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: 2.888 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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -192.452849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.452849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.452849 (E_RNA) where: Base-Base interactions energy: -65.649 where: short stacking energy: -44.343 Base-Backbone interact. energy: -1.202 local terms energy: -125.601880 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: 7.017 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: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -197.587714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.587714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.587714 (E_RNA) where: Base-Base interactions energy: -58.908 where: short stacking energy: -33.633 Base-Backbone interact. energy: -1.340 local terms energy: -137.340068 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: 0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -729.399549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.399549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.399549 (E_RNA) where: Base-Base interactions energy: -485.845 where: short stacking energy: -204.578 Base-Backbone interact. energy: -0.606 local terms energy: -242.948845 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -695.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.108025 (E_RNA) where: Base-Base interactions energy: -459.183 where: short stacking energy: -200.847 Base-Backbone interact. energy: -0.224 local terms energy: -235.701194 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -65.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -676.064500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.064500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.064500 (E_RNA) where: Base-Base interactions energy: -454.218 where: short stacking energy: -197.762 Base-Backbone interact. energy: -0.817 local terms energy: -221.029876 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -60.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -632.054797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.054797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.054797 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -185.665 Base-Backbone interact. energy: 0.059 local terms energy: -227.830521 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -592.956630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956630 (E_RNA) where: Base-Base interactions energy: -389.835 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.777 local terms energy: -202.344566 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -51.796 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: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -521.188369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.188369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.188369 (E_RNA) where: Base-Base interactions energy: -345.830 where: short stacking energy: -152.527 Base-Backbone interact. energy: 1.176 local terms energy: -176.533827 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -454.056392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.056392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.056392 (E_RNA) where: Base-Base interactions energy: -286.224 where: short stacking energy: -120.857 Base-Backbone interact. energy: 1.995 local terms energy: -169.827778 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -210.729266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.729266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.729266 (E_RNA) where: Base-Base interactions energy: -74.535 where: short stacking energy: -44.336 Base-Backbone interact. energy: 0.493 local terms energy: -136.686940 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: 1.692 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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -189.770689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.770689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.770689 (E_RNA) where: Base-Base interactions energy: -71.077 where: short stacking energy: -61.192 Base-Backbone interact. energy: -0.874 local terms energy: -117.819351 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -186.657020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.657020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.657020 (E_RNA) where: Base-Base interactions energy: -77.997 where: short stacking energy: -50.732 Base-Backbone interact. energy: -0.894 local terms energy: -107.765915 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: 8.297 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -725.980042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.980042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.980042 (E_RNA) where: Base-Base interactions energy: -486.666 where: short stacking energy: -225.305 Base-Backbone interact. energy: -0.163 local terms energy: -239.150521 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -708.653600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.653600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.653600 (E_RNA) where: Base-Base interactions energy: -474.789 where: short stacking energy: -196.518 Base-Backbone interact. energy: 0.943 local terms energy: -234.807062 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -66.814 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: 193 Temperature: 1.000000 Total energy: -676.168151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.168151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.168151 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -179.774 Base-Backbone interact. energy: -3.009 local terms energy: -235.992699 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -67.343 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -626.384843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.384843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.384843 (E_RNA) where: Base-Base interactions energy: -386.244 where: short stacking energy: -172.807 Base-Backbone interact. energy: -1.838 local terms energy: -238.302609 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -60.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -571.741165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.741165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.741165 (E_RNA) where: Base-Base interactions energy: -379.302 where: short stacking energy: -152.421 Base-Backbone interact. energy: 0.684 local terms energy: -193.123399 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -26.905 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: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -554.716196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.716196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716196 (E_RNA) where: Base-Base interactions energy: -338.623 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.132 local terms energy: -215.961235 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -47.311 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: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -487.615902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.615902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.615902 (E_RNA) where: Base-Base interactions energy: -315.645 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.195 local terms energy: -171.776753 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -215.950944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.950944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.950944 (E_RNA) where: Base-Base interactions energy: -68.174 where: short stacking energy: -63.711 Base-Backbone interact. energy: -0.896 local terms energy: -146.880987 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -7.394 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: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -203.625421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.625421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.625421 (E_RNA) where: Base-Base interactions energy: -69.982 where: short stacking energy: -53.953 Base-Backbone interact. energy: 2.188 local terms energy: -135.831626 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -182.347349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.347349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.347349 (E_RNA) where: Base-Base interactions energy: -66.514 where: short stacking energy: -40.795 Base-Backbone interact. energy: -1.348 local terms energy: -114.485097 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: 9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -719.844930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.844930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.844930 (E_RNA) where: Base-Base interactions energy: -483.464 where: short stacking energy: -197.435 Base-Backbone interact. energy: -0.711 local terms energy: -235.670130 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -64.040 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -713.081441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.081441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.081441 (E_RNA) where: Base-Base interactions energy: -454.028 where: short stacking energy: -203.995 Base-Backbone interact. energy: -2.796 local terms energy: -256.258003 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -70.299 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -640.747324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.747324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.747324 (E_RNA) where: Base-Base interactions energy: -408.260 where: short stacking energy: -181.317 Base-Backbone interact. energy: 0.666 local terms energy: -233.153318 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -667.171065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.171065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.171065 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -189.518 Base-Backbone interact. energy: 0.724 local terms energy: -226.584032 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -568.365277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.365277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365277 (E_RNA) where: Base-Base interactions energy: -373.618 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.235 local terms energy: -194.512800 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -501.569953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.569953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.569953 (E_RNA) where: Base-Base interactions energy: -293.997 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.692 local terms energy: -206.881198 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -40.445 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: 194 Temperature: 1.200000 Total energy: -462.942388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.942388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.942388 (E_RNA) where: Base-Base interactions energy: -293.640 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.315 local terms energy: -168.987425 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -30.489 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -215.861321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.861321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.861321 (E_RNA) where: Base-Base interactions energy: -76.463 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.753 local terms energy: -138.645351 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -244.162865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.162865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.162865 (E_RNA) where: Base-Base interactions energy: -103.669 where: short stacking energy: -57.141 Base-Backbone interact. energy: -0.727 local terms energy: -139.766847 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -183.750202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.750202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.750202 (E_RNA) where: Base-Base interactions energy: -56.945 where: short stacking energy: -50.036 Base-Backbone interact. energy: 4.068 local terms energy: -130.873905 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: 0.352 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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -737.866882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.866882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.866882 (E_RNA) where: Base-Base interactions energy: -495.500 where: short stacking energy: -199.449 Base-Backbone interact. energy: 0.390 local terms energy: -242.756682 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -716.551234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.551234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.551234 (E_RNA) where: Base-Base interactions energy: -477.596 where: short stacking energy: -220.137 Base-Backbone interact. energy: 1.785 local terms energy: -240.740027 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -74.359 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -651.694474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.694474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.694474 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -182.080 Base-Backbone interact. energy: -0.203 local terms energy: -234.116263 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -660.861645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.861645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.861645 (E_RNA) where: Base-Base interactions energy: -449.215 where: short stacking energy: -183.474 Base-Backbone interact. energy: -2.864 local terms energy: -208.782921 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -579.389795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389795 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -175.744 Base-Backbone interact. energy: -1.729 local terms energy: -212.609312 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -529.008648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.008648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.008648 (E_RNA) where: Base-Base interactions energy: -345.465 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.709 local terms energy: -182.834716 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -461.965255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.965255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.965255 (E_RNA) where: Base-Base interactions energy: -276.472 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.217 local terms energy: -185.275487 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -292.909506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.909506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.909506 (E_RNA) where: Base-Base interactions energy: -144.877 where: short stacking energy: -76.370 Base-Backbone interact. energy: 0.825 local terms energy: -148.858012 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -203.444624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.444624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.444624 (E_RNA) where: Base-Base interactions energy: -54.345 where: short stacking energy: -54.232 Base-Backbone interact. energy: -4.071 local terms energy: -145.028476 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -191.640736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.640736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.640736 (E_RNA) where: Base-Base interactions energy: -68.668 where: short stacking energy: -50.638 Base-Backbone interact. energy: -0.730 local terms energy: -122.242696 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -1.842 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: 196 Temperature: 0.900000 Total energy: -738.180416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.180416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.180416 (E_RNA) where: Base-Base interactions energy: -492.089 where: short stacking energy: -211.801 Base-Backbone interact. energy: -0.240 local terms energy: -245.851092 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -713.926516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.926516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.926516 (E_RNA) where: Base-Base interactions energy: -482.735 where: short stacking energy: -203.309 Base-Backbone interact. energy: 0.499 local terms energy: -231.690596 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -687.137739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.137739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.137739 (E_RNA) where: Base-Base interactions energy: -461.592 where: short stacking energy: -200.067 Base-Backbone interact. energy: -0.500 local terms energy: -225.046458 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -55.850 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -629.180922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.180922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.180922 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -179.736 Base-Backbone interact. energy: 3.381 local terms energy: -210.288087 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -53.629 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: -599.790684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.790684 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -156.997 Base-Backbone interact. energy: 1.036 local terms energy: -198.998622 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -45.518 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -524.961508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.961508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.961508 (E_RNA) where: Base-Base interactions energy: -361.949 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.616 local terms energy: -162.396372 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -467.645693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.645693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.645693 (E_RNA) where: Base-Base interactions energy: -295.438 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.547 local terms energy: -171.660565 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -31.494 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -324.762578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.762578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.762578 (E_RNA) where: Base-Base interactions energy: -159.118 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.357 local terms energy: -165.287386 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -213.588152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.588152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.588152 (E_RNA) where: Base-Base interactions energy: -66.249 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.644 local terms energy: -146.695097 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -199.441956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.441956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.441956 (E_RNA) where: Base-Base interactions energy: -82.069 where: short stacking energy: -49.707 Base-Backbone interact. energy: -1.058 local terms energy: -116.314441 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: 11.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -738.648617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.648617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.648617 (E_RNA) where: Base-Base interactions energy: -486.835 where: short stacking energy: -226.755 Base-Backbone interact. energy: -0.860 local terms energy: -250.953546 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -69.589 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: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -710.322316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.322316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.322316 (E_RNA) where: Base-Base interactions energy: -491.555 where: short stacking energy: -193.591 Base-Backbone interact. energy: 0.651 local terms energy: -219.418070 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -663.879424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.879424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.879424 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -190.181 Base-Backbone interact. energy: 0.066 local terms energy: -220.283512 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -612.149115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.149115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.149115 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.509 local terms energy: -220.366479 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -596.177844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.177844 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -179.907 Base-Backbone interact. energy: -1.057 local terms energy: -191.473573 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -52.200 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -523.820212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.820212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.820212 (E_RNA) where: Base-Base interactions energy: -334.038 where: short stacking energy: -137.352 Base-Backbone interact. energy: 0.405 local terms energy: -190.186965 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -475.060685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.060685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.060685 (E_RNA) where: Base-Base interactions energy: -301.288 where: short stacking energy: -135.919 Base-Backbone interact. energy: -0.749 local terms energy: -173.023905 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -38.240 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -349.543328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.543328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.543328 (E_RNA) where: Base-Base interactions energy: -209.779 where: short stacking energy: -85.535 Base-Backbone interact. energy: -0.951 local terms energy: -138.813848 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -201.440491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.440491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.440491 (E_RNA) where: Base-Base interactions energy: -70.478 where: short stacking energy: -64.627 Base-Backbone interact. energy: 1.073 local terms energy: -132.035347 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -169.979417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.979417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.979417 (E_RNA) where: Base-Base interactions energy: -58.621 where: short stacking energy: -38.450 Base-Backbone interact. energy: 4.178 local terms energy: -115.536898 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: 5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -751.788231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.788231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.788231 (E_RNA) where: Base-Base interactions energy: -511.403 where: short stacking energy: -216.991 Base-Backbone interact. energy: 0.815 local terms energy: -241.200568 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -73.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -703.930363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.930363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.930363 (E_RNA) where: Base-Base interactions energy: -494.184 where: short stacking energy: -193.259 Base-Backbone interact. energy: -0.041 local terms energy: -209.705219 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -59.721 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -637.107677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.107677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.107677 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -190.591 Base-Backbone interact. energy: -1.698 local terms energy: -233.888063 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -673.157839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.157839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.157839 (E_RNA) where: Base-Base interactions energy: -460.937 where: short stacking energy: -179.332 Base-Backbone interact. energy: 1.463 local terms energy: -213.684539 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -577.019952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.019952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019952 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.616 local terms energy: -198.009941 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -520.621492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.621492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.621492 (E_RNA) where: Base-Base interactions energy: -337.002 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.993 local terms energy: -182.626481 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -467.836535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.836535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.836535 (E_RNA) where: Base-Base interactions energy: -283.659 where: short stacking energy: -134.343 Base-Backbone interact. energy: -1.227 local terms energy: -182.950969 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -41.410 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -296.267240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.267240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.267240 (E_RNA) where: Base-Base interactions energy: -155.679 where: short stacking energy: -75.199 Base-Backbone interact. energy: 1.837 local terms energy: -142.425051 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -231.857644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.857644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.857644 (E_RNA) where: Base-Base interactions energy: -109.420 where: short stacking energy: -43.471 Base-Backbone interact. energy: -0.127 local terms energy: -122.310533 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: 5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -214.078047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.078047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.078047 (E_RNA) where: Base-Base interactions energy: -83.284 where: short stacking energy: -59.382 Base-Backbone interact. energy: 1.114 local terms energy: -131.907448 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -3.582 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -750.631117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.631117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.631117 (E_RNA) where: Base-Base interactions energy: -495.006 where: short stacking energy: -213.511 Base-Backbone interact. energy: -1.229 local terms energy: -254.395478 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -73.808 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: 199 Temperature: 0.950000 Total energy: -699.015958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.015958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.015958 (E_RNA) where: Base-Base interactions energy: -469.905 where: short stacking energy: -197.786 Base-Backbone interact. energy: -1.850 local terms energy: -227.261408 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -51.904 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -625.055732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.055732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.055732 (E_RNA) where: Base-Base interactions energy: -402.686 where: short stacking energy: -180.349 Base-Backbone interact. energy: -0.598 local terms energy: -221.772187 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -61.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -680.808284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.808284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.808284 (E_RNA) where: Base-Base interactions energy: -442.525 where: short stacking energy: -184.819 Base-Backbone interact. energy: -2.098 local terms energy: -236.185852 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -589.265770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265770 (E_RNA) where: Base-Base interactions energy: -389.058 where: short stacking energy: -153.804 Base-Backbone interact. energy: 3.214 local terms energy: -203.421493 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -573.090444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.090444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090444 (E_RNA) where: Base-Base interactions energy: -361.616 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.487 local terms energy: -210.986996 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -29.352 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -504.309704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.309704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.309704 (E_RNA) where: Base-Base interactions energy: -320.099 where: short stacking energy: -145.887 Base-Backbone interact. energy: -0.354 local terms energy: -183.856321 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -27.390 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -297.756608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.756608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.756608 (E_RNA) where: Base-Base interactions energy: -147.464 where: short stacking energy: -67.636 Base-Backbone interact. energy: -0.754 local terms energy: -149.539554 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -220.812205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.812205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.812205 (E_RNA) where: Base-Base interactions energy: -86.210 where: short stacking energy: -53.046 Base-Backbone interact. energy: -1.671 local terms energy: -132.931191 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -12.622 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: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -189.564978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.564978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.564978 (E_RNA) where: Base-Base interactions energy: -63.176 where: short stacking energy: -29.344 Base-Backbone interact. energy: -0.556 local terms energy: -125.832321 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: 13.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -763.196679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.196679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.196679 (E_RNA) where: Base-Base interactions energy: -515.044 where: short stacking energy: -235.246 Base-Backbone interact. energy: -1.439 local terms energy: -246.713693 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -78.907 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: 200 Temperature: 0.950000 Total energy: -718.474590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.474590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.474590 (E_RNA) where: Base-Base interactions energy: -488.417 where: short stacking energy: -191.850 Base-Backbone interact. energy: -0.792 local terms energy: -229.265191 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -60.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -697.258891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.258891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.258891 (E_RNA) where: Base-Base interactions energy: -457.189 where: short stacking energy: -199.269 Base-Backbone interact. energy: -1.934 local terms energy: -238.135558 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -66.282 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -621.060983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.060983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.060983 (E_RNA) where: Base-Base interactions energy: -387.355 where: short stacking energy: -188.808 Base-Backbone interact. energy: -0.764 local terms energy: -232.941835 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -68.057 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -583.699692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699692 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -163.356 Base-Backbone interact. energy: -1.141 local terms energy: -206.480298 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -52.139 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -548.438011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.438011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.438011 (E_RNA) where: Base-Base interactions energy: -352.093 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.717 local terms energy: -195.627741 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -42.333 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: 200 Temperature: 1.200000 Total energy: -452.652881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.652881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.652881 (E_RNA) where: Base-Base interactions energy: -276.214 where: short stacking energy: -116.160 Base-Backbone interact. energy: -0.702 local terms energy: -175.737189 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -327.981575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.981575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.981575 (E_RNA) where: Base-Base interactions energy: -174.855 where: short stacking energy: -103.881 Base-Backbone interact. energy: -1.428 local terms energy: -151.698475 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -14.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -181.745321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.745321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.745321 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -60.490 Base-Backbone interact. energy: 1.497 local terms energy: -110.991838 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: 3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -184.233689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.233689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.233689 (E_RNA) where: Base-Base interactions energy: -56.162 where: short stacking energy: -45.914 Base-Backbone interact. energy: -1.055 local terms energy: -127.016619 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: 5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -747.914316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.914316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.914316 (E_RNA) where: Base-Base interactions energy: -499.895 where: short stacking energy: -224.025 Base-Backbone interact. energy: -1.996 local terms energy: -246.022729 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -80.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -703.758525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.758525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.758525 (E_RNA) where: Base-Base interactions energy: -461.695 where: short stacking energy: -202.875 Base-Backbone interact. energy: -1.662 local terms energy: -240.401222 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -66.689 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -677.649358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.649358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.649358 (E_RNA) where: Base-Base interactions energy: -458.497 where: short stacking energy: -177.300 Base-Backbone interact. energy: -1.316 local terms energy: -217.836096 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -641.386611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.386611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.386611 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -190.378 Base-Backbone interact. energy: -1.503 local terms energy: -223.504195 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -62.921 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -572.323014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.323014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.323014 (E_RNA) where: Base-Base interactions energy: -360.771 where: short stacking energy: -150.697 Base-Backbone interact. energy: -1.285 local terms energy: -210.266899 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.463 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -495.784059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.784059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.784059 (E_RNA) where: Base-Base interactions energy: -320.344 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.890 local terms energy: -174.550136 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -31.395 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -487.017528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.017528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.017528 (E_RNA) where: Base-Base interactions energy: -300.592 where: short stacking energy: -132.166 Base-Backbone interact. energy: 0.560 local terms energy: -186.985905 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -328.008935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.008935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.008935 (E_RNA) where: Base-Base interactions energy: -185.686 where: short stacking energy: -96.356 Base-Backbone interact. energy: 0.464 local terms energy: -142.786793 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -205.498759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.498759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.498759 (E_RNA) where: Base-Base interactions energy: -80.850 where: short stacking energy: -47.339 Base-Backbone interact. energy: -2.048 local terms energy: -122.599873 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -178.716171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.716171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.716171 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -57.301 Base-Backbone interact. energy: -0.740 local terms energy: -118.429305 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: 9.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -758.471428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.471428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.471428 (E_RNA) where: Base-Base interactions energy: -499.724 where: short stacking energy: -221.390 Base-Backbone interact. energy: -0.851 local terms energy: -257.896280 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -76.123 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: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -688.690900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.690900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.690900 (E_RNA) where: Base-Base interactions energy: -477.350 where: short stacking energy: -187.446 Base-Backbone interact. energy: -0.567 local terms energy: -210.773833 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -679.672245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.672245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.672245 (E_RNA) where: Base-Base interactions energy: -469.285 where: short stacking energy: -189.015 Base-Backbone interact. energy: 1.103 local terms energy: -211.490856 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -61.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -634.461565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.461565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.461565 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -177.649 Base-Backbone interact. energy: 1.226 local terms energy: -218.288676 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -56.367 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -561.717818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.717818 (E_RNA) where: Base-Base interactions energy: -380.762 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.090 local terms energy: -180.865766 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -488.484430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.484430 (E_RNA) where: Base-Base interactions energy: -294.590 where: short stacking energy: -135.051 Base-Backbone interact. energy: 0.236 local terms energy: -194.129701 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -493.944065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.944065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.944065 (E_RNA) where: Base-Base interactions energy: -307.038 where: short stacking energy: -122.508 Base-Backbone interact. energy: -2.368 local terms energy: -184.537709 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -29.178 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: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -307.301921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.301921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.301921 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -75.982 Base-Backbone interact. energy: -0.765 local terms energy: -150.900421 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -17.625 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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -234.228703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.228703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.228703 (E_RNA) where: Base-Base interactions energy: -100.913 where: short stacking energy: -59.895 Base-Backbone interact. energy: 1.895 local terms energy: -135.210634 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -178.053702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.053702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.053702 (E_RNA) where: Base-Base interactions energy: -64.516 where: short stacking energy: -54.638 Base-Backbone interact. energy: 0.467 local terms energy: -114.005030 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: 4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -758.606330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.606330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.606330 (E_RNA) where: Base-Base interactions energy: -504.696 where: short stacking energy: -225.595 Base-Backbone interact. energy: -1.399 local terms energy: -252.511026 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -77.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -698.727385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.727385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.727385 (E_RNA) where: Base-Base interactions energy: -485.040 where: short stacking energy: -185.607 Base-Backbone interact. energy: 0.323 local terms energy: -214.010745 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -670.636510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.636510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.636510 (E_RNA) where: Base-Base interactions energy: -460.839 where: short stacking energy: -186.285 Base-Backbone interact. energy: -1.758 local terms energy: -208.040178 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -598.173272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.173272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.173272 (E_RNA) where: Base-Base interactions energy: -367.913 where: short stacking energy: -178.581 Base-Backbone interact. energy: -1.162 local terms energy: -229.098893 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -542.275186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.275186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.275186 (E_RNA) where: Base-Base interactions energy: -363.247 where: short stacking energy: -144.077 Base-Backbone interact. energy: 2.369 local terms energy: -181.397094 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -22.122 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: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -483.844222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.844222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.844222 (E_RNA) where: Base-Base interactions energy: -302.978 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.092 local terms energy: -180.774072 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -509.367357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.367357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.367357 (E_RNA) where: Base-Base interactions energy: -323.521 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.753 local terms energy: -185.092662 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -332.024495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.024495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.024495 (E_RNA) where: Base-Base interactions energy: -180.226 where: short stacking energy: -109.837 Base-Backbone interact. energy: -0.771 local terms energy: -151.027222 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -20.233 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -246.380548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.380548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.380548 (E_RNA) where: Base-Base interactions energy: -112.182 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.411 local terms energy: -133.787808 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -191.798962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.798962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.798962 (E_RNA) where: Base-Base interactions energy: -71.774 where: short stacking energy: -46.872 Base-Backbone interact. energy: -1.394 local terms energy: -118.631145 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -730.281384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.281384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.281384 (E_RNA) where: Base-Base interactions energy: -508.313 where: short stacking energy: -204.911 Base-Backbone interact. energy: -1.150 local terms energy: -220.818884 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -727.974876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.974876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.974876 (E_RNA) where: Base-Base interactions energy: -494.210 where: short stacking energy: -215.610 Base-Backbone interact. energy: -1.349 local terms energy: -232.415385 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -72.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -626.856061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.856061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.856061 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.189 local terms energy: -193.394065 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -624.847080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.847080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.847080 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -178.774 Base-Backbone interact. energy: 0.785 local terms energy: -213.797026 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -55.898 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: 204 Temperature: 1.100000 Total energy: -573.372159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.372159 (E_RNA) where: Base-Base interactions energy: -371.960 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.035 local terms energy: -201.377515 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -24.311 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: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -524.326830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.326830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.326830 (E_RNA) where: Base-Base interactions energy: -351.361 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.416 local terms energy: -172.550487 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -506.968368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.968368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.968368 (E_RNA) where: Base-Base interactions energy: -334.064 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.448 local terms energy: -172.456797 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -350.240800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.240800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.240800 (E_RNA) where: Base-Base interactions energy: -208.505 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.908 local terms energy: -140.827149 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -189.885063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.885063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.885063 (E_RNA) where: Base-Base interactions energy: -64.164 where: short stacking energy: -46.326 Base-Backbone interact. energy: 0.519 local terms energy: -126.240302 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -22.653 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -188.150044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.150044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.150044 (E_RNA) where: Base-Base interactions energy: -73.026 where: short stacking energy: -47.918 Base-Backbone interact. energy: -1.578 local terms energy: -113.546089 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: 9.537 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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -741.138147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.138147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.138147 (E_RNA) where: Base-Base interactions energy: -499.778 where: short stacking energy: -193.389 Base-Backbone interact. energy: -0.575 local terms energy: -240.785076 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -62.088 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -720.970453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.970453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.970453 (E_RNA) where: Base-Base interactions energy: -484.473 where: short stacking energy: -214.561 Base-Backbone interact. energy: -2.163 local terms energy: -234.334742 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -622.520360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.520360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.520360 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -161.437 Base-Backbone interact. energy: 0.226 local terms energy: -194.894102 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -634.919408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.919408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.919408 (E_RNA) where: Base-Base interactions energy: -405.730 where: short stacking energy: -178.639 Base-Backbone interact. energy: -0.289 local terms energy: -228.900266 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -60.831 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -557.703171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703171 (E_RNA) where: Base-Base interactions energy: -343.545 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.062 local terms energy: -214.095436 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -516.586477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.586477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.586477 (E_RNA) where: Base-Base interactions energy: -324.222 where: short stacking energy: -133.957 Base-Backbone interact. energy: -1.181 local terms energy: -191.184147 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -33.769 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -503.955387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.955387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955387 (E_RNA) where: Base-Base interactions energy: -317.408 where: short stacking energy: -129.491 Base-Backbone interact. energy: 1.168 local terms energy: -187.715618 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -363.764511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.764511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.764511 (E_RNA) where: Base-Base interactions energy: -201.940 where: short stacking energy: -90.445 Base-Backbone interact. energy: -0.936 local terms energy: -160.888607 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -189.842916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.842916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.842916 (E_RNA) where: Base-Base interactions energy: -56.529 where: short stacking energy: -53.898 Base-Backbone interact. energy: -0.043 local terms energy: -133.271354 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: 0.617 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -185.363583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.363583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.363583 (E_RNA) where: Base-Base interactions energy: -60.405 where: short stacking energy: -52.667 Base-Backbone interact. energy: 4.802 local terms energy: -129.760880 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -16.001 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -737.367394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.367394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.367394 (E_RNA) where: Base-Base interactions energy: -497.765 where: short stacking energy: -196.980 Base-Backbone interact. energy: -0.035 local terms energy: -239.567289 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -720.276842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.276842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.276842 (E_RNA) where: Base-Base interactions energy: -484.897 where: short stacking energy: -183.902 Base-Backbone interact. energy: 0.864 local terms energy: -236.243355 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -64.758 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: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -672.716113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.716113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.716113 (E_RNA) where: Base-Base interactions energy: -451.605 where: short stacking energy: -187.986 Base-Backbone interact. energy: 0.237 local terms energy: -221.348293 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -610.076493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.076493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.076493 (E_RNA) where: Base-Base interactions energy: -395.005 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.797 local terms energy: -214.274845 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -562.975763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.975763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.975763 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.430 local terms energy: -203.993423 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -486.585532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.585532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.585532 (E_RNA) where: Base-Base interactions energy: -314.674 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.009 local terms energy: -171.902705 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -34.612 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: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -489.708678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.708678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.708678 (E_RNA) where: Base-Base interactions energy: -303.724 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.854 local terms energy: -185.130577 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -47.349 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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -363.400880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.400880 (E_RNA) where: Base-Base interactions energy: -193.371 where: short stacking energy: -91.062 Base-Backbone interact. energy: -1.004 local terms energy: -169.026027 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -199.737281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.737281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.737281 (E_RNA) where: Base-Base interactions energy: -69.527 where: short stacking energy: -67.095 Base-Backbone interact. energy: -0.746 local terms energy: -129.464701 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: 4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -193.690054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.690054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.690054 (E_RNA) where: Base-Base interactions energy: -70.642 where: short stacking energy: -43.634 Base-Backbone interact. energy: 0.922 local terms energy: -123.969351 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: 8.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -741.494570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.494570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.494570 (E_RNA) where: Base-Base interactions energy: -497.896 where: short stacking energy: -217.547 Base-Backbone interact. energy: -0.557 local terms energy: -243.041773 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -71.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -713.503260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.503260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.503260 (E_RNA) where: Base-Base interactions energy: -501.500 where: short stacking energy: -203.669 Base-Backbone interact. energy: 4.136 local terms energy: -216.139581 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -696.870249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.870249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.870249 (E_RNA) where: Base-Base interactions energy: -469.347 where: short stacking energy: -203.124 Base-Backbone interact. energy: -1.523 local terms energy: -225.999736 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -582.014985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.014985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014985 (E_RNA) where: Base-Base interactions energy: -362.135 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.737 local terms energy: -219.142619 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -588.557884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557884 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -173.328 Base-Backbone interact. energy: 4.850 local terms energy: -194.358813 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -515.919759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.919759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.919759 (E_RNA) where: Base-Base interactions energy: -320.314 where: short stacking energy: -141.041 Base-Backbone interact. energy: 1.056 local terms energy: -196.661152 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -480.048175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.048175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048175 (E_RNA) where: Base-Base interactions energy: -305.896 where: short stacking energy: -125.749 Base-Backbone interact. energy: 0.599 local terms energy: -174.751168 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -377.099413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.099413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.099413 (E_RNA) where: Base-Base interactions energy: -234.920 where: short stacking energy: -113.148 Base-Backbone interact. energy: 0.776 local terms energy: -142.954776 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -192.290718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.290718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.290718 (E_RNA) where: Base-Base interactions energy: -81.386 where: short stacking energy: -45.138 Base-Backbone interact. energy: 2.718 local terms energy: -113.622896 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: 20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -204.188223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.188223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.188223 (E_RNA) where: Base-Base interactions energy: -65.323 where: short stacking energy: -59.885 Base-Backbone interact. energy: 0.455 local terms energy: -139.320706 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -729.838461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.838461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.838461 (E_RNA) where: Base-Base interactions energy: -485.543 where: short stacking energy: -205.195 Base-Backbone interact. energy: 0.766 local terms energy: -245.061757 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -67.280 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -712.231658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.231658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.231658 (E_RNA) where: Base-Base interactions energy: -482.633 where: short stacking energy: -220.494 Base-Backbone interact. energy: 2.743 local terms energy: -232.341163 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -70.326 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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -680.072520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.072520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.072520 (E_RNA) where: Base-Base interactions energy: -452.241 where: short stacking energy: -192.150 Base-Backbone interact. energy: 1.303 local terms energy: -229.134943 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -59.637 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: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -580.982518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982518 (E_RNA) where: Base-Base interactions energy: -367.175 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.526 local terms energy: -213.281816 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -46.644 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: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -597.998160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998160 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -166.086 Base-Backbone interact. energy: 0.557 local terms energy: -198.535900 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -512.596890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.596890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.596890 (E_RNA) where: Base-Base interactions energy: -325.317 where: short stacking energy: -131.473 Base-Backbone interact. energy: 1.210 local terms energy: -188.489963 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -464.959206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.959206 (E_RNA) where: Base-Base interactions energy: -300.416 where: short stacking energy: -127.535 Base-Backbone interact. energy: -0.568 local terms energy: -163.974439 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -314.325658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.325658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.325658 (E_RNA) where: Base-Base interactions energy: -157.430 where: short stacking energy: -80.419 Base-Backbone interact. energy: -0.528 local terms energy: -156.367854 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -21.959 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: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -190.568293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.568293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.568293 (E_RNA) where: Base-Base interactions energy: -68.747 where: short stacking energy: -44.614 Base-Backbone interact. energy: 1.986 local terms energy: -123.807436 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: 3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -195.691763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.691763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.691763 (E_RNA) where: Base-Base interactions energy: -65.543 where: short stacking energy: -50.857 Base-Backbone interact. energy: 0.640 local terms energy: -130.789599 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: 7.482 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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -736.627900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.627900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.627900 (E_RNA) where: Base-Base interactions energy: -496.539 where: short stacking energy: -203.713 Base-Backbone interact. energy: -0.819 local terms energy: -239.269999 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -695.469849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.469849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.469849 (E_RNA) where: Base-Base interactions energy: -464.018 where: short stacking energy: -198.799 Base-Backbone interact. energy: 0.693 local terms energy: -232.144365 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -696.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.586877 (E_RNA) where: Base-Base interactions energy: -468.351 where: short stacking energy: -199.012 Base-Backbone interact. energy: 0.571 local terms energy: -228.807095 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -58.591 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -609.194961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.194961 (E_RNA) where: Base-Base interactions energy: -390.468 where: short stacking energy: -183.760 Base-Backbone interact. energy: 0.545 local terms energy: -219.271748 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -540.202739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.202739 (E_RNA) where: Base-Base interactions energy: -361.300 where: short stacking energy: -142.525 Base-Backbone interact. energy: -1.848 local terms energy: -177.054388 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -494.655287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.655287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.655287 (E_RNA) where: Base-Base interactions energy: -314.031 where: short stacking energy: -143.728 Base-Backbone interact. energy: -1.261 local terms energy: -179.362500 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -460.464484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.464484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.464484 (E_RNA) where: Base-Base interactions energy: -277.560 where: short stacking energy: -122.466 Base-Backbone interact. energy: -0.912 local terms energy: -181.992843 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -312.298611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.298611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.298611 (E_RNA) where: Base-Base interactions energy: -151.825 where: short stacking energy: -65.091 Base-Backbone interact. energy: -0.433 local terms energy: -160.040436 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -193.128889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.128889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.128889 (E_RNA) where: Base-Base interactions energy: -65.717 where: short stacking energy: -45.532 Base-Backbone interact. energy: -0.137 local terms energy: -127.275536 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: 13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -187.276912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.276912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.276912 (E_RNA) where: Base-Base interactions energy: -72.751 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.793 local terms energy: -113.732174 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: 7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -737.829516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.829516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.829516 (E_RNA) where: Base-Base interactions energy: -502.114 where: short stacking energy: -220.191 Base-Backbone interact. energy: -1.141 local terms energy: -234.574628 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -709.304426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.304426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.304426 (E_RNA) where: Base-Base interactions energy: -493.637 where: short stacking energy: -200.472 Base-Backbone interact. energy: -1.783 local terms energy: -213.884682 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -57.238 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -671.062524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.062524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.062524 (E_RNA) where: Base-Base interactions energy: -468.935 where: short stacking energy: -180.679 Base-Backbone interact. energy: -0.718 local terms energy: -201.409656 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -54.612 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -654.189694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.189694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.189694 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -191.045 Base-Backbone interact. energy: -0.261 local terms energy: -230.736652 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -67.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -499.296753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.296753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.296753 (E_RNA) where: Base-Base interactions energy: -312.909 where: short stacking energy: -140.026 Base-Backbone interact. energy: 0.568 local terms energy: -186.955863 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -42.561 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -539.473182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.473182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.473182 (E_RNA) where: Base-Base interactions energy: -329.509 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.931 local terms energy: -209.034065 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -444.980741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.980741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.980741 (E_RNA) where: Base-Base interactions energy: -267.515 where: short stacking energy: -115.055 Base-Backbone interact. energy: -0.780 local terms energy: -176.685664 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -328.450746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.450746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.450746 (E_RNA) where: Base-Base interactions energy: -170.084 where: short stacking energy: -89.685 Base-Backbone interact. energy: -0.340 local terms energy: -158.026140 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -9.869 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: 210 Temperature: 1.300000 Total energy: -200.480003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.480003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.480003 (E_RNA) where: Base-Base interactions energy: -72.159 where: short stacking energy: -41.947 Base-Backbone interact. energy: -0.485 local terms energy: -127.835827 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: 1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -187.973308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.973308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.973308 (E_RNA) where: Base-Base interactions energy: -66.659 where: short stacking energy: -41.320 Base-Backbone interact. energy: -0.603 local terms energy: -120.711613 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: 7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -721.331784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.331784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.331784 (E_RNA) where: Base-Base interactions energy: -468.789 where: short stacking energy: -214.223 Base-Backbone interact. energy: -0.001 local terms energy: -252.541874 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -707.415438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.415438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.415438 (E_RNA) where: Base-Base interactions energy: -480.369 where: short stacking energy: -194.478 Base-Backbone interact. energy: -1.888 local terms energy: -225.158050 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -62.786 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: 211 Temperature: 1.000000 Total energy: -686.973422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.973422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.973422 (E_RNA) where: Base-Base interactions energy: -459.144 where: short stacking energy: -190.214 Base-Backbone interact. energy: -0.122 local terms energy: -227.707772 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -632.152481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.152481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.152481 (E_RNA) where: Base-Base interactions energy: -407.771 where: short stacking energy: -185.099 Base-Backbone interact. energy: -0.311 local terms energy: -224.070615 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -538.131644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.131644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.131644 (E_RNA) where: Base-Base interactions energy: -337.857 where: short stacking energy: -167.752 Base-Backbone interact. energy: 0.755 local terms energy: -201.030437 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -49.533 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -522.726197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.726197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.726197 (E_RNA) where: Base-Base interactions energy: -326.293 where: short stacking energy: -142.595 Base-Backbone interact. energy: -0.473 local terms energy: -195.959970 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -465.358138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.358138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.358138 (E_RNA) where: Base-Base interactions energy: -296.521 where: short stacking energy: -118.516 Base-Backbone interact. energy: 0.009 local terms energy: -168.845774 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -337.378823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.378823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.378823 (E_RNA) where: Base-Base interactions energy: -181.109 where: short stacking energy: -98.466 Base-Backbone interact. energy: -0.341 local terms energy: -155.928673 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -205.479249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.479249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.479249 (E_RNA) where: Base-Base interactions energy: -54.033 where: short stacking energy: -45.976 Base-Backbone interact. energy: -1.301 local terms energy: -150.145995 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -185.708097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.708097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.708097 (E_RNA) where: Base-Base interactions energy: -63.213 where: short stacking energy: -50.937 Base-Backbone interact. energy: -0.130 local terms energy: -122.364760 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -734.997398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.997398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.997398 (E_RNA) where: Base-Base interactions energy: -485.681 where: short stacking energy: -220.246 Base-Backbone interact. energy: -1.105 local terms energy: -248.212027 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -70.226 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -696.013871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.013871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.013871 (E_RNA) where: Base-Base interactions energy: -464.185 where: short stacking energy: -185.334 Base-Backbone interact. energy: -1.527 local terms energy: -230.301819 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -59.363 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: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -653.842246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.842246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.842246 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -193.753 Base-Backbone interact. energy: -0.179 local terms energy: -232.600441 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -697.862657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.862657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.862657 (E_RNA) where: Base-Base interactions energy: -478.108 where: short stacking energy: -189.965 Base-Backbone interact. energy: -0.683 local terms energy: -219.071727 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -559.080214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.080214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080214 (E_RNA) where: Base-Base interactions energy: -362.685 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.509 local terms energy: -195.886237 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -525.072607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.072607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.072607 (E_RNA) where: Base-Base interactions energy: -319.443 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.841 local terms energy: -204.788759 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -49.677 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: 212 Temperature: 1.200000 Total energy: -445.990646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.990646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.990646 (E_RNA) where: Base-Base interactions energy: -265.698 where: short stacking energy: -111.901 Base-Backbone interact. energy: -0.545 local terms energy: -179.746859 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -303.607937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.607937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.607937 (E_RNA) where: Base-Base interactions energy: -165.517 where: short stacking energy: -75.263 Base-Backbone interact. energy: 1.411 local terms energy: -139.502277 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -188.443500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.443500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.443500 (E_RNA) where: Base-Base interactions energy: -67.886 where: short stacking energy: -53.610 Base-Backbone interact. energy: 2.313 local terms energy: -122.870966 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: 3.643 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: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -193.852830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.852830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.852830 (E_RNA) where: Base-Base interactions energy: -58.601 where: short stacking energy: -50.213 Base-Backbone interact. energy: 1.568 local terms energy: -136.819785 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: 3.644 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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -739.962613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.962613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.962613 (E_RNA) where: Base-Base interactions energy: -494.851 where: short stacking energy: -225.778 Base-Backbone interact. energy: -2.510 local terms energy: -242.602481 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -75.284 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: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -695.552432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.552432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.552432 (E_RNA) where: Base-Base interactions energy: -460.468 where: short stacking energy: -206.535 Base-Backbone interact. energy: -0.738 local terms energy: -234.347315 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -669.226430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.226430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.226430 (E_RNA) where: Base-Base interactions energy: -448.891 where: short stacking energy: -179.644 Base-Backbone interact. energy: -0.980 local terms energy: -219.354996 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -56.914 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -644.124740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.124740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.124740 (E_RNA) where: Base-Base interactions energy: -434.658 where: short stacking energy: -169.606 Base-Backbone interact. energy: -1.117 local terms energy: -208.349579 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -531.851494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851494 (E_RNA) where: Base-Base interactions energy: -341.559 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.704 local terms energy: -189.589467 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -536.010095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.010095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.010095 (E_RNA) where: Base-Base interactions energy: -362.176 where: short stacking energy: -153.332 Base-Backbone interact. energy: 0.342 local terms energy: -174.176112 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -472.629974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.629974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.629974 (E_RNA) where: Base-Base interactions energy: -290.082 where: short stacking energy: -124.593 Base-Backbone interact. energy: -0.210 local terms energy: -182.338757 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -282.077975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.077975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.077975 (E_RNA) where: Base-Base interactions energy: -122.950 where: short stacking energy: -80.916 Base-Backbone interact. energy: -1.090 local terms energy: -158.038083 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -196.521132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.521132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.521132 (E_RNA) where: Base-Base interactions energy: -64.074 where: short stacking energy: -49.531 Base-Backbone interact. energy: -2.235 local terms energy: -130.212111 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -16.981 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -186.005805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.005805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.005805 (E_RNA) where: Base-Base interactions energy: -62.393 where: short stacking energy: -47.595 Base-Backbone interact. energy: 0.320 local terms energy: -123.933020 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: 4.416 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: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -747.476134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.476134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.476134 (E_RNA) where: Base-Base interactions energy: -495.890 where: short stacking energy: -224.386 Base-Backbone interact. energy: -0.442 local terms energy: -251.143961 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -80.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -694.869554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.869554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.869554 (E_RNA) where: Base-Base interactions energy: -460.539 where: short stacking energy: -214.605 Base-Backbone interact. energy: 0.298 local terms energy: -234.628515 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -72.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -660.003397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.003397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.003397 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -179.152 Base-Backbone interact. energy: -1.772 local terms energy: -223.619878 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -57.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -672.114809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.114809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.114809 (E_RNA) where: Base-Base interactions energy: -453.121 where: short stacking energy: -187.198 Base-Backbone interact. energy: -0.892 local terms energy: -218.102463 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -580.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.184099 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.852 local terms energy: -190.784949 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -42.875 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -528.266939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266939 (E_RNA) where: Base-Base interactions energy: -356.808 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.471 local terms energy: -170.987133 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -13.043 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -514.222641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.222641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.222641 (E_RNA) where: Base-Base interactions energy: -322.401 where: short stacking energy: -130.970 Base-Backbone interact. energy: 0.062 local terms energy: -191.883924 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -280.723128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.723128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.723128 (E_RNA) where: Base-Base interactions energy: -135.449 where: short stacking energy: -85.968 Base-Backbone interact. energy: -0.341 local terms energy: -144.933418 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -232.472137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.472137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.472137 (E_RNA) where: Base-Base interactions energy: -96.126 where: short stacking energy: -72.351 Base-Backbone interact. energy: -0.523 local terms energy: -135.822421 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: 1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -184.114848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.114848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.114848 (E_RNA) where: Base-Base interactions energy: -69.241 where: short stacking energy: -40.436 Base-Backbone interact. energy: -1.980 local terms energy: -112.894025 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: 21.973 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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -760.667801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.667801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.667801 (E_RNA) where: Base-Base interactions energy: -494.860 where: short stacking energy: -213.326 Base-Backbone interact. energy: -1.374 local terms energy: -264.433377 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -703.902257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.902257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.902257 (E_RNA) where: Base-Base interactions energy: -478.394 where: short stacking energy: -193.176 Base-Backbone interact. energy: -0.832 local terms energy: -224.675866 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -683.553196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.553196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.553196 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -186.867 Base-Backbone interact. energy: -0.508 local terms energy: -242.054661 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -698.314539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.314539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.314539 (E_RNA) where: Base-Base interactions energy: -474.713 where: short stacking energy: -193.477 Base-Backbone interact. energy: -1.393 local terms energy: -222.208345 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -613.488357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.488357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.488357 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -165.706 Base-Backbone interact. energy: -1.206 local terms energy: -217.435292 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -544.662739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.662739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.662739 (E_RNA) where: Base-Base interactions energy: -345.707 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.900 local terms energy: -198.055700 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -471.504564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.504564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.504564 (E_RNA) where: Base-Base interactions energy: -305.166 where: short stacking energy: -136.668 Base-Backbone interact. energy: -0.814 local terms energy: -165.523893 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -313.356535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.356535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.356535 (E_RNA) where: Base-Base interactions energy: -158.476 where: short stacking energy: -71.795 Base-Backbone interact. energy: -0.176 local terms energy: -154.704675 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -217.225789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.225789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.225789 (E_RNA) where: Base-Base interactions energy: -80.467 where: short stacking energy: -67.117 Base-Backbone interact. energy: 4.099 local terms energy: -140.857204 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -9.294 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -203.526380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.526380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.526380 (E_RNA) where: Base-Base interactions energy: -71.372 where: short stacking energy: -44.517 Base-Backbone interact. energy: -0.781 local terms energy: -131.373367 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: 5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -735.103628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.103628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.103628 (E_RNA) where: Base-Base interactions energy: -493.294 where: short stacking energy: -224.449 Base-Backbone interact. energy: -0.633 local terms energy: -241.176301 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -75.571 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -711.138236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.138236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.138236 (E_RNA) where: Base-Base interactions energy: -478.801 where: short stacking energy: -193.652 Base-Backbone interact. energy: -0.656 local terms energy: -231.681197 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -690.882498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.882498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.882498 (E_RNA) where: Base-Base interactions energy: -455.121 where: short stacking energy: -189.627 Base-Backbone interact. energy: -0.900 local terms energy: -234.860767 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -65.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -688.137513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.137513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.137513 (E_RNA) where: Base-Base interactions energy: -459.243 where: short stacking energy: -198.050 Base-Backbone interact. energy: 0.494 local terms energy: -229.389002 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -65.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -594.242172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.242172 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -161.106 Base-Backbone interact. energy: 0.983 local terms energy: -203.834248 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -502.699652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.699652 (E_RNA) where: Base-Base interactions energy: -327.004 where: short stacking energy: -135.236 Base-Backbone interact. energy: 0.101 local terms energy: -175.796349 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -41.058 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: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -420.178537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.178537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.178537 (E_RNA) where: Base-Base interactions energy: -250.215 where: short stacking energy: -116.821 Base-Backbone interact. energy: 0.500 local terms energy: -170.463893 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -300.567828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.567828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.567828 (E_RNA) where: Base-Base interactions energy: -144.135 where: short stacking energy: -70.357 Base-Backbone interact. energy: 0.616 local terms energy: -157.048597 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -12.255 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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -230.192822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.192822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.192822 (E_RNA) where: Base-Base interactions energy: -91.404 where: short stacking energy: -63.882 Base-Backbone interact. energy: -0.810 local terms energy: -137.979083 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -6.939 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -205.501845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.501845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.501845 (E_RNA) where: Base-Base interactions energy: -68.366 where: short stacking energy: -57.469 Base-Backbone interact. energy: -0.009 local terms energy: -137.126429 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -744.983417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.983417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.983417 (E_RNA) where: Base-Base interactions energy: -499.444 where: short stacking energy: -222.358 Base-Backbone interact. energy: -0.597 local terms energy: -244.942578 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -76.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -682.010982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.010982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.010982 (E_RNA) where: Base-Base interactions energy: -443.755 where: short stacking energy: -200.410 Base-Backbone interact. energy: 1.268 local terms energy: -239.523925 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -712.049478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.049478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.049478 (E_RNA) where: Base-Base interactions energy: -483.076 where: short stacking energy: -194.419 Base-Backbone interact. energy: 2.307 local terms energy: -231.280722 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -710.567645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.567645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.567645 (E_RNA) where: Base-Base interactions energy: -476.277 where: short stacking energy: -196.263 Base-Backbone interact. energy: -2.045 local terms energy: -232.245887 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -590.551608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.551608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551608 (E_RNA) where: Base-Base interactions energy: -379.492 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.249 local terms energy: -210.811095 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -549.183851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.183851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.183851 (E_RNA) where: Base-Base interactions energy: -358.264 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.272 local terms energy: -190.648357 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -409.699196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.699196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.699196 (E_RNA) where: Base-Base interactions energy: -241.209 where: short stacking energy: -108.942 Base-Backbone interact. energy: -1.994 local terms energy: -166.496198 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -25.864 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -324.228313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.228313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.228313 (E_RNA) where: Base-Base interactions energy: -170.419 where: short stacking energy: -75.402 Base-Backbone interact. energy: -3.108 local terms energy: -150.701167 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -12.742 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: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -199.228572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.228572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.228572 (E_RNA) where: Base-Base interactions energy: -85.463 where: short stacking energy: -44.198 Base-Backbone interact. energy: -0.746 local terms energy: -113.019414 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: 5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -204.268332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.268332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.268332 (E_RNA) where: Base-Base interactions energy: -73.348 where: short stacking energy: -64.889 Base-Backbone interact. energy: -0.245 local terms energy: -130.675109 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -27.522 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -745.268803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.268803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.268803 (E_RNA) where: Base-Base interactions energy: -495.100 where: short stacking energy: -226.250 Base-Backbone interact. energy: -2.273 local terms energy: -247.896194 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -75.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -662.563020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.563020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.563020 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -203.416 Base-Backbone interact. energy: -0.052 local terms energy: -235.209826 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -71.194 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: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -676.701693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.701693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.701693 (E_RNA) where: Base-Base interactions energy: -460.258 where: short stacking energy: -185.066 Base-Backbone interact. energy: 0.087 local terms energy: -216.530282 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -57.432 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -677.120655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.120655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.120655 (E_RNA) where: Base-Base interactions energy: -466.830 where: short stacking energy: -198.076 Base-Backbone interact. energy: 2.980 local terms energy: -213.270685 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -589.720145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720145 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.163 local terms energy: -212.853898 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -531.573966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.573966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.573966 (E_RNA) where: Base-Base interactions energy: -344.734 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.031 local terms energy: -186.808719 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -36.984 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -401.464438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.464438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.464438 (E_RNA) where: Base-Base interactions energy: -232.478 where: short stacking energy: -114.365 Base-Backbone interact. energy: -0.668 local terms energy: -168.319021 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -32.732 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -369.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.687375 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -100.783 Base-Backbone interact. energy: -0.494 local terms energy: -171.762842 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -209.542943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.542943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.542943 (E_RNA) where: Base-Base interactions energy: -76.661 where: short stacking energy: -71.064 Base-Backbone interact. energy: -0.772 local terms energy: -132.109316 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: 0.371 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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -183.738418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.738418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.738418 (E_RNA) where: Base-Base interactions energy: -74.628 where: short stacking energy: -62.345 Base-Backbone interact. energy: -0.410 local terms energy: -108.700528 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: 4.612 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: 219 Temperature: 0.900000 Total energy: -734.695372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.695372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.695372 (E_RNA) where: Base-Base interactions energy: -488.879 where: short stacking energy: -213.307 Base-Backbone interact. energy: 0.521 local terms energy: -246.336821 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -71.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -717.923227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.923227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.923227 (E_RNA) where: Base-Base interactions energy: -501.476 where: short stacking energy: -202.264 Base-Backbone interact. energy: -3.140 local terms energy: -213.307086 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -651.270306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.270306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.270306 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -195.913 Base-Backbone interact. energy: -0.066 local terms energy: -217.316113 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -645.976228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.976228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.976228 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -174.228 Base-Backbone interact. energy: -2.351 local terms energy: -205.455983 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -611.687383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.687383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.687383 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -187.365 Base-Backbone interact. energy: -0.436 local terms energy: -200.530641 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -549.681218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.681218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.681218 (E_RNA) where: Base-Base interactions energy: -361.240 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.201 local terms energy: -188.240441 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.748 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -364.514879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.514879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.514879 (E_RNA) where: Base-Base interactions energy: -225.640 where: short stacking energy: -94.048 Base-Backbone interact. energy: -0.914 local terms energy: -137.960997 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -377.930898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.930898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.930898 (E_RNA) where: Base-Base interactions energy: -230.435 where: short stacking energy: -110.134 Base-Backbone interact. energy: -1.538 local terms energy: -145.958467 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -199.188897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.188897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.188897 (E_RNA) where: Base-Base interactions energy: -69.487 where: short stacking energy: -43.704 Base-Backbone interact. energy: -2.074 local terms energy: -127.627192 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -186.384298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.384298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.384298 (E_RNA) where: Base-Base interactions energy: -51.390 where: short stacking energy: -47.767 Base-Backbone interact. energy: 0.607 local terms energy: -135.600920 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: 13.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -737.453650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.453650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.453650 (E_RNA) where: Base-Base interactions energy: -485.634 where: short stacking energy: -214.243 Base-Backbone interact. energy: 0.092 local terms energy: -251.911614 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -740.819952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.819952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.819952 (E_RNA) where: Base-Base interactions energy: -491.114 where: short stacking energy: -198.575 Base-Backbone interact. energy: -0.003 local terms energy: -249.703080 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -70.349 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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -645.838290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.838290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.838290 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -193.712 Base-Backbone interact. energy: -0.336 local terms energy: -225.250192 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -64.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -630.834241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.834241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.834241 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -180.699 Base-Backbone interact. energy: -0.915 local terms energy: -210.201329 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -51.098 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -601.689649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.689649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.689649 (E_RNA) where: Base-Base interactions energy: -403.398 where: short stacking energy: -180.755 Base-Backbone interact. energy: 0.200 local terms energy: -198.491403 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -502.592883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.592883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.592883 (E_RNA) where: Base-Base interactions energy: -324.302 where: short stacking energy: -148.615 Base-Backbone interact. energy: 2.972 local terms energy: -181.262384 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -34.597 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -403.875672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.875672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.875672 (E_RNA) where: Base-Base interactions energy: -224.510 where: short stacking energy: -113.494 Base-Backbone interact. energy: -1.695 local terms energy: -177.670685 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -338.319184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.319184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.319184 (E_RNA) where: Base-Base interactions energy: -185.006 where: short stacking energy: -107.408 Base-Backbone interact. energy: -1.646 local terms energy: -151.666374 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -191.968285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.968285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.968285 (E_RNA) where: Base-Base interactions energy: -60.971 where: short stacking energy: -50.591 Base-Backbone interact. energy: -2.194 local terms energy: -128.803818 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: 0.974 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: 220 Temperature: 1.350000 Total energy: -199.459643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.459643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.459643 (E_RNA) where: Base-Base interactions energy: -69.436 where: short stacking energy: -59.200 Base-Backbone interact. energy: 0.091 local terms energy: -130.115537 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: 7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -745.972374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.972374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.972374 (E_RNA) where: Base-Base interactions energy: -490.659 where: short stacking energy: -208.633 Base-Backbone interact. energy: -2.247 local terms energy: -253.066607 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -69.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -727.200210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.200210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.200210 (E_RNA) where: Base-Base interactions energy: -495.538 where: short stacking energy: -209.871 Base-Backbone interact. energy: -1.155 local terms energy: -230.507147 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -644.070900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.070900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.070900 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -176.157 Base-Backbone interact. energy: 0.086 local terms energy: -231.394474 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -618.145008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.145008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.145008 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -182.811 Base-Backbone interact. energy: -1.614 local terms energy: -195.627593 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -596.039373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.039373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039373 (E_RNA) where: Base-Base interactions energy: -385.248 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.726 local terms energy: -210.065427 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -514.529289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.529289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.529289 (E_RNA) where: Base-Base interactions energy: -327.832 where: short stacking energy: -139.111 Base-Backbone interact. energy: -1.251 local terms energy: -185.446306 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -43.345 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -427.006483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.006483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.006483 (E_RNA) where: Base-Base interactions energy: -259.058 where: short stacking energy: -118.346 Base-Backbone interact. energy: 0.034 local terms energy: -167.982791 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -358.870709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.870709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.870709 (E_RNA) where: Base-Base interactions energy: -190.472 where: short stacking energy: -104.624 Base-Backbone interact. energy: 2.337 local terms energy: -170.735154 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -17.294 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: 221 Temperature: 1.300000 Total energy: -197.509845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.509845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.509845 (E_RNA) where: Base-Base interactions energy: -76.622 where: short stacking energy: -72.760 Base-Backbone interact. energy: 0.622 local terms energy: -121.510771 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: 3.353 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -189.640670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.640670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.640670 (E_RNA) where: Base-Base interactions energy: -50.159 where: short stacking energy: -47.445 Base-Backbone interact. energy: -0.423 local terms energy: -139.058437 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -756.757697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.757697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.757697 (E_RNA) where: Base-Base interactions energy: -510.822 where: short stacking energy: -216.790 Base-Backbone interact. energy: -0.781 local terms energy: -245.154829 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -72.618 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: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -739.501663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.501663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.501663 (E_RNA) where: Base-Base interactions energy: -500.240 where: short stacking energy: -212.214 Base-Backbone interact. energy: -0.609 local terms energy: -238.653054 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -647.452985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.452985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.452985 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.616 local terms energy: -212.518926 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -54.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -655.774052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.774052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.774052 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -184.119 Base-Backbone interact. energy: -0.795 local terms energy: -213.956113 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -565.894395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894395 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -153.056 Base-Backbone interact. energy: -1.995 local terms energy: -181.769993 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -500.142351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.142351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.142351 (E_RNA) where: Base-Base interactions energy: -310.750 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.387 local terms energy: -189.005655 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -360.686430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.686430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.686430 (E_RNA) where: Base-Base interactions energy: -202.652 where: short stacking energy: -103.237 Base-Backbone interact. energy: -1.635 local terms energy: -156.398898 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -399.470758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.470758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.470758 (E_RNA) where: Base-Base interactions energy: -238.232 where: short stacking energy: -96.366 Base-Backbone interact. energy: -0.828 local terms energy: -160.409902 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -204.730854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.730854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.730854 (E_RNA) where: Base-Base interactions energy: -79.599 where: short stacking energy: -62.713 Base-Backbone interact. energy: 3.365 local terms energy: -128.496980 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -187.302443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.302443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.302443 (E_RNA) where: Base-Base interactions energy: -59.594 where: short stacking energy: -39.957 Base-Backbone interact. energy: -2.071 local terms energy: -125.637251 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -754.750400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.750400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.750400 (E_RNA) where: Base-Base interactions energy: -494.143 where: short stacking energy: -213.376 Base-Backbone interact. energy: 0.340 local terms energy: -260.946721 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -76.130 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -733.374666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.374666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.374666 (E_RNA) where: Base-Base interactions energy: -503.063 where: short stacking energy: -209.633 Base-Backbone interact. energy: 0.420 local terms energy: -230.731904 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -71.790 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -667.281051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.281051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.281051 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -183.124 Base-Backbone interact. energy: -1.123 local terms energy: -234.825366 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -59.716 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: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -663.691519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.691519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.691519 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -182.373 Base-Backbone interact. energy: 1.149 local terms energy: -223.309485 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -595.540966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.540966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540966 (E_RNA) where: Base-Base interactions energy: -390.405 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.685 local terms energy: -204.451526 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -554.288605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.288605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.288605 (E_RNA) where: Base-Base interactions energy: -358.455 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.126 local terms energy: -195.708153 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -357.354213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.354213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.354213 (E_RNA) where: Base-Base interactions energy: -186.406 where: short stacking energy: -90.705 Base-Backbone interact. energy: -2.040 local terms energy: -168.908701 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -378.412739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.412739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.412739 (E_RNA) where: Base-Base interactions energy: -202.601 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.591 local terms energy: -175.220112 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -216.841957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.841957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.841957 (E_RNA) where: Base-Base interactions energy: -86.083 where: short stacking energy: -73.194 Base-Backbone interact. energy: -0.828 local terms energy: -129.931318 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.610 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: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -211.631614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.631614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.631614 (E_RNA) where: Base-Base interactions energy: -70.621 where: short stacking energy: -65.525 Base-Backbone interact. energy: 0.564 local terms energy: -141.574820 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -22.116 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -761.829958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.829958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.829958 (E_RNA) where: Base-Base interactions energy: -486.907 where: short stacking energy: -220.602 Base-Backbone interact. energy: -0.507 local terms energy: -274.416569 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -77.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -751.617237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.617237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.617237 (E_RNA) where: Base-Base interactions energy: -504.464 where: short stacking energy: -218.763 Base-Backbone interact. energy: -2.694 local terms energy: -244.459026 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -668.007628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.007628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.007628 (E_RNA) where: Base-Base interactions energy: -431.666 where: short stacking energy: -193.373 Base-Backbone interact. energy: -0.441 local terms energy: -235.900987 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -61.685 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -593.695851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.695851 (E_RNA) where: Base-Base interactions energy: -377.708 where: short stacking energy: -164.374 Base-Backbone interact. energy: -1.451 local terms energy: -214.536806 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -45.691 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: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -612.539971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.539971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.539971 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -157.948 Base-Backbone interact. energy: 0.186 local terms energy: -195.942483 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -504.389038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.389038 (E_RNA) where: Base-Base interactions energy: -325.451 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.830 local terms energy: -178.108222 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -361.442665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.442665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.442665 (E_RNA) where: Base-Base interactions energy: -193.000 where: short stacking energy: -102.861 Base-Backbone interact. energy: 3.439 local terms energy: -171.881234 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -26.827 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -368.174225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.174225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.174225 (E_RNA) where: Base-Base interactions energy: -214.832 where: short stacking energy: -106.798 Base-Backbone interact. energy: 0.654 local terms energy: -153.996193 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -202.285729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.285729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.285729 (E_RNA) where: Base-Base interactions energy: -85.556 where: short stacking energy: -52.478 Base-Backbone interact. energy: -2.707 local terms energy: -114.023091 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -179.531054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.531054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.531054 (E_RNA) where: Base-Base interactions energy: -57.583 where: short stacking energy: -55.532 Base-Backbone interact. energy: -0.741 local terms energy: -121.207021 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: 3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -743.196179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.196179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.196179 (E_RNA) where: Base-Base interactions energy: -486.493 where: short stacking energy: -220.043 Base-Backbone interact. energy: -0.714 local terms energy: -255.989363 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -75.857 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -735.165391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.165391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.165391 (E_RNA) where: Base-Base interactions energy: -496.600 where: short stacking energy: -200.877 Base-Backbone interact. energy: -1.847 local terms energy: -236.718865 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -655.630961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.630961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.630961 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -186.193 Base-Backbone interact. energy: 0.643 local terms energy: -227.354262 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -630.896733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.896733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.896733 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -185.974 Base-Backbone interact. energy: 1.274 local terms energy: -202.317613 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -603.907209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.907209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.907209 (E_RNA) where: Base-Base interactions energy: -397.452 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.588 local terms energy: -205.867244 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -496.159452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.159452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.159452 (E_RNA) where: Base-Base interactions energy: -294.117 where: short stacking energy: -146.490 Base-Backbone interact. energy: 0.048 local terms energy: -202.090259 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -31.536 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: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -381.656243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.656243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.656243 (E_RNA) where: Base-Base interactions energy: -216.320 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.659 local terms energy: -164.677576 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -403.855926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.855926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.855926 (E_RNA) where: Base-Base interactions energy: -244.761 where: short stacking energy: -101.284 Base-Backbone interact. energy: -0.416 local terms energy: -158.679130 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -20.983 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: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -227.966145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.966145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.966145 (E_RNA) where: Base-Base interactions energy: -86.095 where: short stacking energy: -74.930 Base-Backbone interact. energy: -1.379 local terms energy: -140.492429 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -195.087577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.087577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.087577 (E_RNA) where: Base-Base interactions energy: -71.628 where: short stacking energy: -59.616 Base-Backbone interact. energy: -0.151 local terms energy: -123.309081 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: 2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -755.502028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.502028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.502028 (E_RNA) where: Base-Base interactions energy: -491.431 where: short stacking energy: -225.195 Base-Backbone interact. energy: -1.559 local terms energy: -262.512014 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -78.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -730.269470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.269470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.269470 (E_RNA) where: Base-Base interactions energy: -493.736 where: short stacking energy: -214.696 Base-Backbone interact. energy: -0.274 local terms energy: -236.259050 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -655.485732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.485732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.485732 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -189.155 Base-Backbone interact. energy: -0.507 local terms energy: -218.661908 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -648.465491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.465491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.465491 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -182.210 Base-Backbone interact. energy: -0.455 local terms energy: -218.918887 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -594.050011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050011 (E_RNA) where: Base-Base interactions energy: -390.952 where: short stacking energy: -174.563 Base-Backbone interact. energy: -1.670 local terms energy: -201.427425 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -497.649573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.649573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.649573 (E_RNA) where: Base-Base interactions energy: -310.845 where: short stacking energy: -136.586 Base-Backbone interact. energy: 0.218 local terms energy: -187.022215 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -31.752 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: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -404.650601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.650601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.650601 (E_RNA) where: Base-Base interactions energy: -237.488 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.863 local terms energy: -166.299536 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -309.979544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.979544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.979544 (E_RNA) where: Base-Base interactions energy: -165.368 where: short stacking energy: -69.755 Base-Backbone interact. energy: 0.024 local terms energy: -144.635581 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -2.402 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: 226 Temperature: 1.300000 Total energy: -179.627500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.627500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.627500 (E_RNA) where: Base-Base interactions energy: -59.050 where: short stacking energy: -42.263 Base-Backbone interact. energy: -1.601 local terms energy: -118.976039 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: 7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -186.704299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.704299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.704299 (E_RNA) where: Base-Base interactions energy: -52.204 where: short stacking energy: -42.235 Base-Backbone interact. energy: 0.062 local terms energy: -134.562217 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: 2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -749.972465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.972465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.972465 (E_RNA) where: Base-Base interactions energy: -493.914 where: short stacking energy: -218.847 Base-Backbone interact. energy: -1.530 local terms energy: -254.527761 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -73.623 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -720.383049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.383049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.383049 (E_RNA) where: Base-Base interactions energy: -492.032 where: short stacking energy: -194.163 Base-Backbone interact. energy: -1.261 local terms energy: -227.089512 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -60.949 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: 227 Temperature: 1.000000 Total energy: -646.048847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.048847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.048847 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -184.785 Base-Backbone interact. energy: -1.390 local terms energy: -219.312944 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -660.276525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.276525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.276525 (E_RNA) where: Base-Base interactions energy: -435.722 where: short stacking energy: -202.918 Base-Backbone interact. energy: 0.596 local terms energy: -225.150595 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -562.091284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.091284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091284 (E_RNA) where: Base-Base interactions energy: -378.220 where: short stacking energy: -152.986 Base-Backbone interact. energy: 1.013 local terms energy: -184.884812 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -465.156594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.156594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.156594 (E_RNA) where: Base-Base interactions energy: -282.817 where: short stacking energy: -128.898 Base-Backbone interact. energy: -1.202 local terms energy: -181.137445 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -22.110 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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -368.383086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.383086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.383086 (E_RNA) where: Base-Base interactions energy: -200.072 where: short stacking energy: -97.560 Base-Backbone interact. energy: -0.955 local terms energy: -167.356068 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -357.361987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.361987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.361987 (E_RNA) where: Base-Base interactions energy: -184.783 where: short stacking energy: -103.787 Base-Backbone interact. energy: 0.367 local terms energy: -172.945345 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -185.642637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.642637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.642637 (E_RNA) where: Base-Base interactions energy: -47.618 where: short stacking energy: -44.899 Base-Backbone interact. energy: -0.917 local terms energy: -137.107709 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -212.176513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.176513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.176513 (E_RNA) where: Base-Base interactions energy: -78.798 where: short stacking energy: -52.960 Base-Backbone interact. energy: 0.252 local terms energy: -133.630747 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -760.807188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.807188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.807188 (E_RNA) where: Base-Base interactions energy: -504.070 where: short stacking energy: -221.324 Base-Backbone interact. energy: -1.339 local terms energy: -255.398898 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -77.627 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -710.444748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.444748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.444748 (E_RNA) where: Base-Base interactions energy: -467.770 where: short stacking energy: -205.789 Base-Backbone interact. energy: 1.050 local terms energy: -243.724681 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -668.267329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.267329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.267329 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -191.445 Base-Backbone interact. energy: -0.073 local terms energy: -217.628224 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -58.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -626.382261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.382261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.382261 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.930 local terms energy: -209.255105 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -599.302124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.302124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302124 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.131 local terms energy: -206.965036 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -447.423251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.423251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.423251 (E_RNA) where: Base-Base interactions energy: -263.671 where: short stacking energy: -122.619 Base-Backbone interact. energy: -0.229 local terms energy: -183.523398 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -410.884650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.884650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.884650 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.600 local terms energy: -156.847622 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -23.176 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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -319.270537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.270537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.270537 (E_RNA) where: Base-Base interactions energy: -166.386 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.414 local terms energy: -152.470246 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -26.365 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -213.887509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.887509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.887509 (E_RNA) where: Base-Base interactions energy: -65.244 where: short stacking energy: -61.165 Base-Backbone interact. energy: 1.275 local terms energy: -149.918457 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -14.715 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: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -176.641248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.641248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.641248 (E_RNA) where: Base-Base interactions energy: -60.217 where: short stacking energy: -41.973 Base-Backbone interact. energy: 0.186 local terms energy: -116.610194 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: 15.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -757.795970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.795970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.795970 (E_RNA) where: Base-Base interactions energy: -508.559 where: short stacking energy: -214.367 Base-Backbone interact. energy: -1.999 local terms energy: -247.237573 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -74.593 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: 229 Temperature: 0.950000 Total energy: -657.576442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.576442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.576442 (E_RNA) where: Base-Base interactions energy: -425.006 where: short stacking energy: -190.372 Base-Backbone interact. energy: -2.130 local terms energy: -230.439969 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -59.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -698.116954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.116954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.116954 (E_RNA) where: Base-Base interactions energy: -458.770 where: short stacking energy: -186.352 Base-Backbone interact. energy: -0.192 local terms energy: -239.154331 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -60.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -613.204684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.204684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.204684 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -185.985 Base-Backbone interact. energy: 0.252 local terms energy: -202.267006 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -61.863 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: 229 Temperature: 1.100000 Total energy: -611.117729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.117729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.117729 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.602 local terms energy: -205.488474 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -48.818 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: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -527.557777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.557777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.557777 (E_RNA) where: Base-Base interactions energy: -337.116 where: short stacking energy: -154.539 Base-Backbone interact. energy: 0.639 local terms energy: -191.081175 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -414.557564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.557564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.557564 (E_RNA) where: Base-Base interactions energy: -247.253 where: short stacking energy: -100.394 Base-Backbone interact. energy: -0.454 local terms energy: -166.850808 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -307.661881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.661881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.661881 (E_RNA) where: Base-Base interactions energy: -155.216 where: short stacking energy: -90.740 Base-Backbone interact. energy: 0.034 local terms energy: -152.479455 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -198.408587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.408587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.408587 (E_RNA) where: Base-Base interactions energy: -56.054 where: short stacking energy: -53.991 Base-Backbone interact. energy: -0.560 local terms energy: -141.794524 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -2.839 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: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -200.563760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.563760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.563760 (E_RNA) where: Base-Base interactions energy: -75.155 where: short stacking energy: -70.394 Base-Backbone interact. energy: -0.602 local terms energy: -124.807302 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -748.386433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.386433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.386433 (E_RNA) where: Base-Base interactions energy: -492.238 where: short stacking energy: -219.903 Base-Backbone interact. energy: -1.454 local terms energy: -254.693955 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -74.256 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: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -645.641882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.641882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.641882 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -186.684 Base-Backbone interact. energy: -0.182 local terms energy: -241.513863 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -59.796 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -712.768655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.768655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.768655 (E_RNA) where: Base-Base interactions energy: -505.833 where: short stacking energy: -203.290 Base-Backbone interact. energy: 1.000 local terms energy: -207.936083 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -621.928371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.928371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.928371 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -182.382 Base-Backbone interact. energy: -0.503 local terms energy: -195.814669 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -604.900375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900375 (E_RNA) where: Base-Base interactions energy: -408.855 where: short stacking energy: -178.575 Base-Backbone interact. energy: -1.302 local terms energy: -194.742659 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -535.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.790747 (E_RNA) where: Base-Base interactions energy: -359.430 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.455 local terms energy: -175.905562 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -21.475 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -422.369546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.369546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.369546 (E_RNA) where: Base-Base interactions energy: -258.654 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.303 local terms energy: -163.413015 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -339.264169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.264169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.264169 (E_RNA) where: Base-Base interactions energy: -165.347 where: short stacking energy: -99.304 Base-Backbone interact. energy: -0.310 local terms energy: -173.607387 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -209.529260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.529260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.529260 (E_RNA) where: Base-Base interactions energy: -77.464 where: short stacking energy: -59.337 Base-Backbone interact. energy: 0.779 local terms energy: -132.844060 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -193.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.188578 (E_RNA) where: Base-Base interactions energy: -65.741 where: short stacking energy: -54.174 Base-Backbone interact. energy: -0.836 local terms energy: -126.611874 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: 11.472 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -737.950219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.950219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.950219 (E_RNA) where: Base-Base interactions energy: -510.705 where: short stacking energy: -213.213 Base-Backbone interact. energy: -2.035 local terms energy: -225.210449 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -69.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -721.448988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.448988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.448988 (E_RNA) where: Base-Base interactions energy: -488.388 where: short stacking energy: -197.372 Base-Backbone interact. energy: 0.499 local terms energy: -233.560390 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -62.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -641.537528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.537528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.537528 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -197.884 Base-Backbone interact. energy: -0.762 local terms energy: -228.721316 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -66.130 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: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -641.253027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.253027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.253027 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -181.479 Base-Backbone interact. energy: -0.644 local terms energy: -204.257601 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -58.402 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -580.246577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.246577 (E_RNA) where: Base-Base interactions energy: -396.738 where: short stacking energy: -178.357 Base-Backbone interact. energy: 1.566 local terms energy: -185.073656 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -542.642886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.642886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.642886 (E_RNA) where: Base-Base interactions energy: -325.514 where: short stacking energy: -162.083 Base-Backbone interact. energy: -1.541 local terms energy: -215.587999 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -377.249527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.249527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.249527 (E_RNA) where: Base-Base interactions energy: -211.703 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.046 local terms energy: -165.500615 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -338.916155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.916155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.916155 (E_RNA) where: Base-Base interactions energy: -184.755 where: short stacking energy: -87.923 Base-Backbone interact. energy: -0.316 local terms energy: -153.845185 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -21.940 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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -212.508243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.508243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.508243 (E_RNA) where: Base-Base interactions energy: -77.655 where: short stacking energy: -70.492 Base-Backbone interact. energy: 2.464 local terms energy: -137.317444 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -3.589 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -191.676094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.676094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.676094 (E_RNA) where: Base-Base interactions energy: -55.993 where: short stacking energy: -44.315 Base-Backbone interact. energy: 1.458 local terms energy: -137.141829 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: 2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -741.647550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.647550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.647550 (E_RNA) where: Base-Base interactions energy: -494.448 where: short stacking energy: -212.318 Base-Backbone interact. energy: -1.777 local terms energy: -245.422541 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -713.327454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.327454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.327454 (E_RNA) where: Base-Base interactions energy: -469.908 where: short stacking energy: -208.936 Base-Backbone interact. energy: -1.604 local terms energy: -241.814971 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -69.804 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -665.300327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.300327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.300327 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -186.708 Base-Backbone interact. energy: -0.402 local terms energy: -237.214654 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -653.626392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.626392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.626392 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -181.582 Base-Backbone interact. energy: -0.766 local terms energy: -212.242282 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -55.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -522.125218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.125218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.125218 (E_RNA) where: Base-Base interactions energy: -334.069 where: short stacking energy: -148.265 Base-Backbone interact. energy: 0.016 local terms energy: -188.072895 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -561.634500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.634500 (E_RNA) where: Base-Base interactions energy: -371.532 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.465 local terms energy: -189.637680 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -28.182 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -342.992195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.992195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.992195 (E_RNA) where: Base-Base interactions energy: -189.814 where: short stacking energy: -93.168 Base-Backbone interact. energy: 0.496 local terms energy: -153.673918 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -26.870 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: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -367.574499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.574499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.574499 (E_RNA) where: Base-Base interactions energy: -208.561 where: short stacking energy: -107.747 Base-Backbone interact. energy: 2.112 local terms energy: -161.124665 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -26.712 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -210.656497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.656497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.656497 (E_RNA) where: Base-Base interactions energy: -80.547 where: short stacking energy: -58.203 Base-Backbone interact. energy: -0.758 local terms energy: -129.351368 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -180.374788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.374788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.374788 (E_RNA) where: Base-Base interactions energy: -43.970 where: short stacking energy: -42.817 Base-Backbone interact. energy: -1.215 local terms energy: -135.189791 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: 6.538 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: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -749.325270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.325270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.325270 (E_RNA) where: Base-Base interactions energy: -502.700 where: short stacking energy: -216.299 Base-Backbone interact. energy: 1.932 local terms energy: -248.557874 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -66.621 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -727.282733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.282733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.282733 (E_RNA) where: Base-Base interactions energy: -479.475 where: short stacking energy: -215.557 Base-Backbone interact. energy: 1.793 local terms energy: -249.601237 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -75.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -666.182903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.182903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.182903 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -178.107 Base-Backbone interact. energy: 1.226 local terms energy: -235.626894 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -59.939 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -647.926493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.926493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.926493 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.794 local terms energy: -234.591824 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -57.425 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: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -542.565791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.565791 (E_RNA) where: Base-Base interactions energy: -344.120 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.493 local terms energy: -197.953315 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -593.721556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.721556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.721556 (E_RNA) where: Base-Base interactions energy: -400.366 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.760 local terms energy: -192.595683 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -348.346366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.346366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.346366 (E_RNA) where: Base-Base interactions energy: -195.341 where: short stacking energy: -95.537 Base-Backbone interact. energy: -0.367 local terms energy: -152.638958 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -307.829909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.829909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.829909 (E_RNA) where: Base-Base interactions energy: -162.278 where: short stacking energy: -82.916 Base-Backbone interact. energy: -0.468 local terms energy: -145.083295 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -211.145236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.145236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.145236 (E_RNA) where: Base-Base interactions energy: -87.248 where: short stacking energy: -60.963 Base-Backbone interact. energy: -1.992 local terms energy: -121.905974 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -206.171133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.171133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.171133 (E_RNA) where: Base-Base interactions energy: -67.900 where: short stacking energy: -54.429 Base-Backbone interact. energy: -1.086 local terms energy: -137.185062 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: 2.347 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -748.138793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.138793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.138793 (E_RNA) where: Base-Base interactions energy: -497.391 where: short stacking energy: -214.326 Base-Backbone interact. energy: -0.896 local terms energy: -249.851762 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -75.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -738.588318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.588318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.588318 (E_RNA) where: Base-Base interactions energy: -504.738 where: short stacking energy: -204.303 Base-Backbone interact. energy: -2.111 local terms energy: -231.739428 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -670.092886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.092886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.092886 (E_RNA) where: Base-Base interactions energy: -454.225 where: short stacking energy: -182.138 Base-Backbone interact. energy: -0.823 local terms energy: -215.044850 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -636.566076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.566076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.566076 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -190.281 Base-Backbone interact. energy: -0.818 local terms energy: -196.813640 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -55.930 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -562.842159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.842159 (E_RNA) where: Base-Base interactions energy: -366.578 where: short stacking energy: -156.542 Base-Backbone interact. energy: -2.090 local terms energy: -194.174144 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -510.832885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.832885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.832885 (E_RNA) where: Base-Base interactions energy: -317.124 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.352 local terms energy: -193.356084 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -339.285994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.285994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.285994 (E_RNA) where: Base-Base interactions energy: -185.344 where: short stacking energy: -91.973 Base-Backbone interact. energy: -1.171 local terms energy: -152.770639 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -11.511 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -302.735330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.735330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.735330 (E_RNA) where: Base-Base interactions energy: -155.696 where: short stacking energy: -82.848 Base-Backbone interact. energy: -0.317 local terms energy: -146.722880 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -5.207 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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -184.094576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.094576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.094576 (E_RNA) where: Base-Base interactions energy: -46.811 where: short stacking energy: -45.711 Base-Backbone interact. energy: -1.012 local terms energy: -136.271754 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: 6.289 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: 234 Temperature: 1.350000 Total energy: -189.201343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.201343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.201343 (E_RNA) where: Base-Base interactions energy: -57.773 where: short stacking energy: -52.247 Base-Backbone interact. energy: 1.000 local terms energy: -132.428842 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: 4.534 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -741.132574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.132574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.132574 (E_RNA) where: Base-Base interactions energy: -493.038 where: short stacking energy: -215.543 Base-Backbone interact. energy: -0.985 local terms energy: -247.108948 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -80.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -681.266486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.266486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.266486 (E_RNA) where: Base-Base interactions energy: -453.552 where: short stacking energy: -198.169 Base-Backbone interact. energy: -0.173 local terms energy: -227.541562 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -697.011784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.011784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.011784 (E_RNA) where: Base-Base interactions energy: -464.051 where: short stacking energy: -173.346 Base-Backbone interact. energy: -1.644 local terms energy: -231.316904 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -61.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -657.560110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.560110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.560110 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -180.105 Base-Backbone interact. energy: -0.966 local terms energy: -216.237893 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -619.413324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.413324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.413324 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -162.793 Base-Backbone interact. energy: -1.644 local terms energy: -209.412864 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -59.237 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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -517.310056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.310056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.310056 (E_RNA) where: Base-Base interactions energy: -323.531 where: short stacking energy: -142.197 Base-Backbone interact. energy: -2.244 local terms energy: -191.534958 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -37.167 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -330.642715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.642715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.642715 (E_RNA) where: Base-Base interactions energy: -171.637 where: short stacking energy: -94.857 Base-Backbone interact. energy: -0.724 local terms energy: -158.281616 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -295.039883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.039883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.039883 (E_RNA) where: Base-Base interactions energy: -152.891 where: short stacking energy: -71.960 Base-Backbone interact. energy: -0.483 local terms energy: -141.665848 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -204.472941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.472941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.472941 (E_RNA) where: Base-Base interactions energy: -89.351 where: short stacking energy: -67.014 Base-Backbone interact. energy: 0.210 local terms energy: -115.332299 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -14.606 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -203.953647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.953647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.953647 (E_RNA) where: Base-Base interactions energy: -72.891 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.657 local terms energy: -130.405229 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -753.626271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.626271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.626271 (E_RNA) where: Base-Base interactions energy: -504.522 where: short stacking energy: -211.837 Base-Backbone interact. energy: -0.385 local terms energy: -248.719316 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -79.196 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: 236 Temperature: 0.950000 Total energy: -690.440886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.440886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.440886 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -202.285 Base-Backbone interact. energy: -2.411 local terms energy: -243.725138 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -68.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -669.241150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.241150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.241150 (E_RNA) where: Base-Base interactions energy: -452.681 where: short stacking energy: -191.650 Base-Backbone interact. energy: -0.798 local terms energy: -215.761537 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -60.685 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: 236 Temperature: 1.050000 Total energy: -630.580954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.580954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.580954 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -188.201 Base-Backbone interact. energy: -1.130 local terms energy: -218.680102 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -62.419 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: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -611.010062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.010062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.010062 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.902 local terms energy: -204.982655 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -460.890697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.890697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.890697 (E_RNA) where: Base-Base interactions energy: -272.829 where: short stacking energy: -127.104 Base-Backbone interact. energy: -1.349 local terms energy: -186.713009 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -31.481 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -344.646861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.646861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.646861 (E_RNA) where: Base-Base interactions energy: -173.349 where: short stacking energy: -86.835 Base-Backbone interact. energy: -0.742 local terms energy: -170.555862 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -295.350071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.350071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.350071 (E_RNA) where: Base-Base interactions energy: -159.812 where: short stacking energy: -67.326 Base-Backbone interact. energy: -0.508 local terms energy: -135.030477 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -21.996 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -202.230010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.230010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.230010 (E_RNA) where: Base-Base interactions energy: -72.570 where: short stacking energy: -66.852 Base-Backbone interact. energy: -2.090 local terms energy: -127.569736 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -183.334054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.334054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.334054 (E_RNA) where: Base-Base interactions energy: -62.111 where: short stacking energy: -50.025 Base-Backbone interact. energy: -0.349 local terms energy: -120.874074 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -746.566758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.566758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.566758 (E_RNA) where: Base-Base interactions energy: -496.083 where: short stacking energy: -221.189 Base-Backbone interact. energy: -0.574 local terms energy: -249.909312 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -68.480 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: 237 Temperature: 0.950000 Total energy: -681.889282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.889282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.889282 (E_RNA) where: Base-Base interactions energy: -448.440 where: short stacking energy: -194.401 Base-Backbone interact. energy: -1.886 local terms energy: -231.563019 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -665.314377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.314377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.314377 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -199.018 Base-Backbone interact. energy: -1.113 local terms energy: -223.935312 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -62.867 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: 237 Temperature: 1.050000 Total energy: -631.577129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.577129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.577129 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -177.014 Base-Backbone interact. energy: -0.874 local terms energy: -222.858411 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -59.556 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -630.881794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.881794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.881794 (E_RNA) where: Base-Base interactions energy: -423.613 where: short stacking energy: -182.531 Base-Backbone interact. energy: 3.837 local terms energy: -211.105203 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -52.473 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: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -479.873424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.873424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.873424 (E_RNA) where: Base-Base interactions energy: -297.175 where: short stacking energy: -131.556 Base-Backbone interact. energy: 0.555 local terms energy: -183.252950 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -22.650 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -402.320970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.320970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.320970 (E_RNA) where: Base-Base interactions energy: -235.484 where: short stacking energy: -97.245 Base-Backbone interact. energy: -1.192 local terms energy: -165.644849 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -22.474 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -334.638602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.638602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.638602 (E_RNA) where: Base-Base interactions energy: -184.254 where: short stacking energy: -93.297 Base-Backbone interact. energy: -0.343 local terms energy: -150.041584 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -19.078 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -212.222777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.222777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.222777 (E_RNA) where: Base-Base interactions energy: -95.853 where: short stacking energy: -65.688 Base-Backbone interact. energy: 0.282 local terms energy: -116.651306 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.767 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -198.354910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.354910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.354910 (E_RNA) where: Base-Base interactions energy: -70.805 where: short stacking energy: -58.430 Base-Backbone interact. energy: -0.118 local terms energy: -127.432065 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -739.240350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.240350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.240350 (E_RNA) where: Base-Base interactions energy: -498.854 where: short stacking energy: -228.083 Base-Backbone interact. energy: -1.585 local terms energy: -238.801617 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -706.495482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.495482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.495482 (E_RNA) where: Base-Base interactions energy: -473.477 where: short stacking energy: -197.804 Base-Backbone interact. energy: 1.924 local terms energy: -234.942495 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -55.658 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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -671.103922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.103922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.103922 (E_RNA) where: Base-Base interactions energy: -439.700 where: short stacking energy: -198.363 Base-Backbone interact. energy: 0.577 local terms energy: -231.980822 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -61.162 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: 238 Temperature: 1.050000 Total energy: -658.005117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.005117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.005117 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -188.342 Base-Backbone interact. energy: -1.638 local terms energy: -224.385169 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -58.102 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -589.676051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.676051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676051 (E_RNA) where: Base-Base interactions energy: -378.441 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.618 local terms energy: -210.616532 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -487.418478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.418478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.418478 (E_RNA) where: Base-Base interactions energy: -298.060 where: short stacking energy: -158.141 Base-Backbone interact. energy: 0.230 local terms energy: -189.588922 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -27.683 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -389.090724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.090724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.090724 (E_RNA) where: Base-Base interactions energy: -205.309 where: short stacking energy: -107.917 Base-Backbone interact. energy: -0.671 local terms energy: -183.110685 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -343.360220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.360220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.360220 (E_RNA) where: Base-Base interactions energy: -171.656 where: short stacking energy: -85.229 Base-Backbone interact. energy: -0.367 local terms energy: -171.337207 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -228.763698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.763698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.763698 (E_RNA) where: Base-Base interactions energy: -84.027 where: short stacking energy: -66.374 Base-Backbone interact. energy: -0.659 local terms energy: -144.077299 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -3.476 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: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -203.004091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.004091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.004091 (E_RNA) where: Base-Base interactions energy: -86.266 where: short stacking energy: -51.040 Base-Backbone interact. energy: 0.378 local terms energy: -117.116331 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.375 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -747.529208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.529208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.529208 (E_RNA) where: Base-Base interactions energy: -504.247 where: short stacking energy: -201.926 Base-Backbone interact. energy: -1.771 local terms energy: -241.511058 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -732.783298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.783298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.783298 (E_RNA) where: Base-Base interactions energy: -487.040 where: short stacking energy: -196.355 Base-Backbone interact. energy: -0.903 local terms energy: -244.839840 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -66.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -655.174539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.174539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.174539 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -191.730 Base-Backbone interact. energy: -0.112 local terms energy: -238.150405 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -64.343 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: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -659.674257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.674257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.674257 (E_RNA) where: Base-Base interactions energy: -446.549 where: short stacking energy: -180.125 Base-Backbone interact. energy: 0.989 local terms energy: -214.113496 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -612.284519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284519 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -141.189 Base-Backbone interact. energy: -1.315 local terms energy: -194.627271 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -43.548 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: 239 Temperature: 1.150000 Total energy: -517.824926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.824926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.824926 (E_RNA) where: Base-Base interactions energy: -318.079 where: short stacking energy: -160.889 Base-Backbone interact. energy: -1.281 local terms energy: -198.464689 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -347.225693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.225693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.225693 (E_RNA) where: Base-Base interactions energy: -193.764 where: short stacking energy: -70.119 Base-Backbone interact. energy: 1.580 local terms energy: -155.041439 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -310.260494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.260494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.260494 (E_RNA) where: Base-Base interactions energy: -173.884 where: short stacking energy: -86.641 Base-Backbone interact. energy: 0.074 local terms energy: -136.450198 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -196.401269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.401269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.401269 (E_RNA) where: Base-Base interactions energy: -71.568 where: short stacking energy: -68.918 Base-Backbone interact. energy: 1.358 local terms energy: -126.191680 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: 2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -178.468298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.468298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.468298 (E_RNA) where: Base-Base interactions energy: -53.221 where: short stacking energy: -45.129 Base-Backbone interact. energy: -2.114 local terms energy: -123.133683 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: 8.493 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -729.468285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.468285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.468285 (E_RNA) where: Base-Base interactions energy: -488.289 where: short stacking energy: -193.810 Base-Backbone interact. energy: -3.088 local terms energy: -238.090931 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -70.080 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: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -732.118488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.118488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.118488 (E_RNA) where: Base-Base interactions energy: -489.795 where: short stacking energy: -217.447 Base-Backbone interact. energy: 0.465 local terms energy: -242.788439 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -677.977699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.977699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.977699 (E_RNA) where: Base-Base interactions energy: -464.275 where: short stacking energy: -200.478 Base-Backbone interact. energy: -1.293 local terms energy: -212.409076 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -57.982 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -639.643299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.643299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.643299 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -195.216 Base-Backbone interact. energy: 1.136 local terms energy: -232.339917 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -623.615584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.615584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.615584 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.975 local terms energy: -190.957953 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -516.422505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.422505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.422505 (E_RNA) where: Base-Base interactions energy: -335.316 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.725 local terms energy: -180.381817 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -370.138208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.138208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.138208 (E_RNA) where: Base-Base interactions energy: -200.069 where: short stacking energy: -108.258 Base-Backbone interact. energy: 1.497 local terms energy: -171.566202 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -320.090686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.090686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.090686 (E_RNA) where: Base-Base interactions energy: -180.094 where: short stacking energy: -100.049 Base-Backbone interact. energy: -0.511 local terms energy: -139.485246 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -10.133 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -183.398168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.398168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.398168 (E_RNA) where: Base-Base interactions energy: -53.899 where: short stacking energy: -49.579 Base-Backbone interact. energy: 0.971 local terms energy: -130.470654 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: 8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -199.902029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.902029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.902029 (E_RNA) where: Base-Base interactions energy: -55.516 where: short stacking energy: -38.197 Base-Backbone interact. energy: 4.133 local terms energy: -148.518632 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: 0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -748.242430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.242430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.242430 (E_RNA) where: Base-Base interactions energy: -491.274 where: short stacking energy: -208.645 Base-Backbone interact. energy: -1.345 local terms energy: -255.623800 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -730.269339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.269339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.269339 (E_RNA) where: Base-Base interactions energy: -499.161 where: short stacking energy: -212.964 Base-Backbone interact. energy: -1.037 local terms energy: -230.072071 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -64.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -675.476862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.476862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.476862 (E_RNA) where: Base-Base interactions energy: -448.884 where: short stacking energy: -181.623 Base-Backbone interact. energy: -0.368 local terms energy: -226.224826 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -630.869537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.869537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.869537 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -171.458 Base-Backbone interact. energy: -1.275 local terms energy: -210.313447 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -598.532099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.532099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532099 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.071 local terms energy: -224.504241 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -502.376427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.376427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.376427 (E_RNA) where: Base-Base interactions energy: -320.382 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.743 local terms energy: -181.251177 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -349.311267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.311267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.311267 (E_RNA) where: Base-Base interactions energy: -194.920 where: short stacking energy: -91.267 Base-Backbone interact. energy: -1.026 local terms energy: -153.364878 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -19.870 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: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -335.907097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.907097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.907097 (E_RNA) where: Base-Base interactions energy: -178.614 where: short stacking energy: -95.794 Base-Backbone interact. energy: -1.281 local terms energy: -156.012608 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -249.716733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.716733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.716733 (E_RNA) where: Base-Base interactions energy: -109.985 where: short stacking energy: -64.267 Base-Backbone interact. energy: 0.309 local terms energy: -140.041105 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -14.506 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -181.508908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.508908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.508908 (E_RNA) where: Base-Base interactions energy: -52.562 where: short stacking energy: -51.589 Base-Backbone interact. energy: -0.115 local terms energy: -128.832083 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: 12.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -732.723315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.723315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.723315 (E_RNA) where: Base-Base interactions energy: -483.815 where: short stacking energy: -211.758 Base-Backbone interact. energy: 0.659 local terms energy: -249.567178 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -742.718890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.718890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.718890 (E_RNA) where: Base-Base interactions energy: -504.725 where: short stacking energy: -207.480 Base-Backbone interact. energy: -2.099 local terms energy: -235.895695 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -664.375437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.375437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.375437 (E_RNA) where: Base-Base interactions energy: -445.384 where: short stacking energy: -180.309 Base-Backbone interact. energy: 0.764 local terms energy: -219.754739 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -60.844 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -612.142558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.142558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.142558 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -173.709 Base-Backbone interact. energy: -0.817 local terms energy: -195.723065 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -53.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -600.899062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.899062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.899062 (E_RNA) where: Base-Base interactions energy: -390.390 where: short stacking energy: -180.616 Base-Backbone interact. energy: -0.629 local terms energy: -209.880034 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -59.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -510.467228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.467228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.467228 (E_RNA) where: Base-Base interactions energy: -328.337 where: short stacking energy: -139.752 Base-Backbone interact. energy: 1.334 local terms energy: -183.464709 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -29.187 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -364.052680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.052680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.052680 (E_RNA) where: Base-Base interactions energy: -199.496 where: short stacking energy: -102.419 Base-Backbone interact. energy: -0.700 local terms energy: -163.856445 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -23.578 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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -335.826358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.826358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.826358 (E_RNA) where: Base-Base interactions energy: -188.284 where: short stacking energy: -78.599 Base-Backbone interact. energy: -0.940 local terms energy: -146.602096 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -195.575516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.575516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.575516 (E_RNA) where: Base-Base interactions energy: -72.609 where: short stacking energy: -49.993 Base-Backbone interact. energy: -0.908 local terms energy: -122.057863 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -206.848123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.848123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.848123 (E_RNA) where: Base-Base interactions energy: -75.877 where: short stacking energy: -46.707 Base-Backbone interact. energy: 4.229 local terms energy: -135.199425 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: 8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -739.923021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.923021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.923021 (E_RNA) where: Base-Base interactions energy: -492.621 where: short stacking energy: -218.498 Base-Backbone interact. energy: -1.019 local terms energy: -246.282365 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -738.688072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.688072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.688072 (E_RNA) where: Base-Base interactions energy: -503.095 where: short stacking energy: -217.551 Base-Backbone interact. energy: 0.458 local terms energy: -236.051053 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -683.775500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.775500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.775500 (E_RNA) where: Base-Base interactions energy: -456.981 where: short stacking energy: -195.386 Base-Backbone interact. energy: 3.070 local terms energy: -229.864590 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -61.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -622.984315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.984315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.984315 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -185.988 Base-Backbone interact. energy: -0.012 local terms energy: -233.172992 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -586.023496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.023496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.023496 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -162.164 Base-Backbone interact. energy: 0.603 local terms energy: -215.189019 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -56.727 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: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -495.778294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.778294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.778294 (E_RNA) where: Base-Base interactions energy: -326.220 where: short stacking energy: -137.689 Base-Backbone interact. energy: 0.785 local terms energy: -170.343944 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -32.857 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -320.907782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.907782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.907782 (E_RNA) where: Base-Base interactions energy: -155.450 where: short stacking energy: -86.146 Base-Backbone interact. energy: 1.031 local terms energy: -166.488505 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -297.405391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.405391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.405391 (E_RNA) where: Base-Base interactions energy: -132.554 where: short stacking energy: -78.250 Base-Backbone interact. energy: -1.488 local terms energy: -163.363578 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -196.256104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.256104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.256104 (E_RNA) where: Base-Base interactions energy: -72.045 where: short stacking energy: -64.249 Base-Backbone interact. energy: -1.039 local terms energy: -123.172530 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: 5.561 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: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -190.162679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.162679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.162679 (E_RNA) where: Base-Base interactions energy: -63.227 where: short stacking energy: -49.831 Base-Backbone interact. energy: 1.431 local terms energy: -128.366710 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: 5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -752.348969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.348969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.348969 (E_RNA) where: Base-Base interactions energy: -496.411 where: short stacking energy: -221.455 Base-Backbone interact. energy: -0.985 local terms energy: -254.953187 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -738.257270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.257270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.257270 (E_RNA) where: Base-Base interactions energy: -505.481 where: short stacking energy: -206.347 Base-Backbone interact. energy: -1.880 local terms energy: -230.896220 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -701.864379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.864379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.864379 (E_RNA) where: Base-Base interactions energy: -462.700 where: short stacking energy: -194.217 Base-Backbone interact. energy: -1.626 local terms energy: -237.537434 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -646.697064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.697064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.697064 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -180.632 Base-Backbone interact. energy: -2.044 local terms energy: -227.142352 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -62.571 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -580.352437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.352437 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.310 local terms energy: -205.125506 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -47.809 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -488.351924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.351924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.351924 (E_RNA) where: Base-Base interactions energy: -309.593 where: short stacking energy: -146.610 Base-Backbone interact. energy: 0.239 local terms energy: -178.998501 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -37.480 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -351.629149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.629149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.629149 (E_RNA) where: Base-Base interactions energy: -184.459 where: short stacking energy: -94.412 Base-Backbone interact. energy: -0.663 local terms energy: -166.507350 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -287.250634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.250634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.250634 (E_RNA) where: Base-Base interactions energy: -141.302 where: short stacking energy: -76.589 Base-Backbone interact. energy: -1.380 local terms energy: -144.569487 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: 2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -210.374476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.374476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.374476 (E_RNA) where: Base-Base interactions energy: -78.766 where: short stacking energy: -51.915 Base-Backbone interact. energy: -0.702 local terms energy: -130.906043 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -205.533391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.533391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.533391 (E_RNA) where: Base-Base interactions energy: -64.601 where: short stacking energy: -43.482 Base-Backbone interact. energy: 4.156 local terms energy: -145.088974 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: 6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -741.279743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.279743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.279743 (E_RNA) where: Base-Base interactions energy: -505.258 where: short stacking energy: -209.513 Base-Backbone interact. energy: -1.582 local terms energy: -234.439874 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -71.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -729.385669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.385669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.385669 (E_RNA) where: Base-Base interactions energy: -505.552 where: short stacking energy: -212.224 Base-Backbone interact. energy: 1.413 local terms energy: -225.247201 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -713.731898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.731898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.731898 (E_RNA) where: Base-Base interactions energy: -475.077 where: short stacking energy: -197.679 Base-Backbone interact. energy: -2.757 local terms energy: -235.897834 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -645.213397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.213397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.213397 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -175.579 Base-Backbone interact. energy: -2.117 local terms energy: -212.874913 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -586.015392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.015392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015392 (E_RNA) where: Base-Base interactions energy: -381.389 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.507 local terms energy: -204.119334 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -31.760 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -485.110027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.110027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.110027 (E_RNA) where: Base-Base interactions energy: -279.774 where: short stacking energy: -137.064 Base-Backbone interact. energy: -1.473 local terms energy: -203.863237 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -376.297209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.297209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.297209 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -118.986 Base-Backbone interact. energy: -0.217 local terms energy: -153.524042 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -22.172 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -213.335837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.335837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.335837 (E_RNA) where: Base-Base interactions energy: -77.908 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.610 local terms energy: -134.818357 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -9.617 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -269.105113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.105113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.105113 (E_RNA) where: Base-Base interactions energy: -145.779 where: short stacking energy: -60.664 Base-Backbone interact. energy: -0.758 local terms energy: -122.568147 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: 6.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -189.496275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.496275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.496275 (E_RNA) where: Base-Base interactions energy: -78.234 where: short stacking energy: -60.179 Base-Backbone interact. energy: 0.452 local terms energy: -111.714144 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: 8.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -745.709326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.709326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.709326 (E_RNA) where: Base-Base interactions energy: -495.093 where: short stacking energy: -201.974 Base-Backbone interact. energy: -0.658 local terms energy: -249.957430 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -74.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -734.148071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.148071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.148071 (E_RNA) where: Base-Base interactions energy: -494.463 where: short stacking energy: -216.660 Base-Backbone interact. energy: 2.067 local terms energy: -241.751570 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -71.198 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -697.969546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.969546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.969546 (E_RNA) where: Base-Base interactions energy: -469.550 where: short stacking energy: -188.212 Base-Backbone interact. energy: -0.598 local terms energy: -227.822034 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -642.262045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.262045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.262045 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -176.486 Base-Backbone interact. energy: -0.524 local terms energy: -222.182371 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -583.988885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.988885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988885 (E_RNA) where: Base-Base interactions energy: -379.486 where: short stacking energy: -146.279 Base-Backbone interact. energy: 1.054 local terms energy: -205.556777 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -526.253535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.253535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.253535 (E_RNA) where: Base-Base interactions energy: -329.193 where: short stacking energy: -143.293 Base-Backbone interact. energy: 0.232 local terms energy: -197.292641 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -42.615 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -381.414560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.414560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.414560 (E_RNA) where: Base-Base interactions energy: -231.467 where: short stacking energy: -110.653 Base-Backbone interact. energy: 0.121 local terms energy: -150.069430 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -212.515740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.515740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.515740 (E_RNA) where: Base-Base interactions energy: -63.804 where: short stacking energy: -58.200 Base-Backbone interact. energy: -1.321 local terms energy: -147.390494 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -7.208 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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -273.284914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.284914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.284914 (E_RNA) where: Base-Base interactions energy: -138.091 where: short stacking energy: -79.283 Base-Backbone interact. energy: 3.961 local terms energy: -139.154886 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -199.863736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.863736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.863736 (E_RNA) where: Base-Base interactions energy: -61.235 where: short stacking energy: -58.829 Base-Backbone interact. energy: 0.373 local terms energy: -139.001162 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -6.043 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: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -759.060180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.060180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.060180 (E_RNA) where: Base-Base interactions energy: -506.883 where: short stacking energy: -219.049 Base-Backbone interact. energy: -1.957 local terms energy: -250.221110 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -71.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -741.058044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.058044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.058044 (E_RNA) where: Base-Base interactions energy: -514.192 where: short stacking energy: -220.960 Base-Backbone interact. energy: 0.364 local terms energy: -227.230310 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -708.640357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.640357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.640357 (E_RNA) where: Base-Base interactions energy: -470.182 where: short stacking energy: -194.681 Base-Backbone interact. energy: -0.989 local terms energy: -237.469464 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -625.125046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.125046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.125046 (E_RNA) where: Base-Base interactions energy: -406.276 where: short stacking energy: -184.709 Base-Backbone interact. energy: -1.132 local terms energy: -217.717512 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -57.557 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -542.467034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467034 (E_RNA) where: Base-Base interactions energy: -347.617 where: short stacking energy: -133.192 Base-Backbone interact. energy: -2.004 local terms energy: -192.846706 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -531.565247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.565247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.565247 (E_RNA) where: Base-Base interactions energy: -336.371 where: short stacking energy: -154.935 Base-Backbone interact. energy: 0.068 local terms energy: -195.262845 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -41.827 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -366.783886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.783886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.783886 (E_RNA) where: Base-Base interactions energy: -201.315 where: short stacking energy: -93.555 Base-Backbone interact. energy: -0.642 local terms energy: -164.827313 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -27.216 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -263.673594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.673594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.673594 (E_RNA) where: Base-Base interactions energy: -131.427 where: short stacking energy: -69.907 Base-Backbone interact. energy: -1.004 local terms energy: -131.242932 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -25.280 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: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -188.571226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.571226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.571226 (E_RNA) where: Base-Base interactions energy: -45.793 where: short stacking energy: -41.338 Base-Backbone interact. energy: -0.471 local terms energy: -142.307378 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -188.034790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.034790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.034790 (E_RNA) where: Base-Base interactions energy: -50.328 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.283 local terms energy: -137.423017 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: 4.487 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -742.145639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.145639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.145639 (E_RNA) where: Base-Base interactions energy: -501.375 where: short stacking energy: -211.595 Base-Backbone interact. energy: 0.022 local terms energy: -240.792667 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -68.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -719.312168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.312168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.312168 (E_RNA) where: Base-Base interactions energy: -479.354 where: short stacking energy: -204.734 Base-Backbone interact. energy: -1.272 local terms energy: -238.685576 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -711.147989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.147989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.147989 (E_RNA) where: Base-Base interactions energy: -479.846 where: short stacking energy: -197.292 Base-Backbone interact. energy: -1.194 local terms energy: -230.108400 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -623.684007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.684007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.684007 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -178.168 Base-Backbone interact. energy: -0.226 local terms energy: -215.885876 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -605.388336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.388336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388336 (E_RNA) where: Base-Base interactions energy: -400.852 where: short stacking energy: -179.694 Base-Backbone interact. energy: -1.696 local terms energy: -202.839770 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -552.710306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.710306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.710306 (E_RNA) where: Base-Base interactions energy: -358.619 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.850 local terms energy: -193.241029 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -31.273 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -428.378273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.378273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.378273 (E_RNA) where: Base-Base interactions energy: -252.887 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.247 local terms energy: -175.243940 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -31.978 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -276.057933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.057933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.057933 (E_RNA) where: Base-Base interactions energy: -135.742 where: short stacking energy: -78.177 Base-Backbone interact. energy: -0.495 local terms energy: -139.820625 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -210.751438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.751438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.751438 (E_RNA) where: Base-Base interactions energy: -77.239 where: short stacking energy: -44.465 Base-Backbone interact. energy: -0.840 local terms energy: -132.672739 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: 10.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -191.932452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.932452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.932452 (E_RNA) where: Base-Base interactions energy: -66.900 where: short stacking energy: -59.785 Base-Backbone interact. energy: -1.478 local terms energy: -123.554474 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -9.294 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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -742.725380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.725380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.725380 (E_RNA) where: Base-Base interactions energy: -505.926 where: short stacking energy: -211.684 Base-Backbone interact. energy: -0.956 local terms energy: -235.843593 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -696.393365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.393365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.393365 (E_RNA) where: Base-Base interactions energy: -457.432 where: short stacking energy: -196.954 Base-Backbone interact. energy: -0.548 local terms energy: -238.412737 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -699.384473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.384473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.384473 (E_RNA) where: Base-Base interactions energy: -461.164 where: short stacking energy: -197.102 Base-Backbone interact. energy: -0.447 local terms energy: -237.773899 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -619.642606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.642606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.642606 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -177.989 Base-Backbone interact. energy: -0.163 local terms energy: -229.598858 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -609.056061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.056061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.056061 (E_RNA) where: Base-Base interactions energy: -394.244 where: short stacking energy: -176.466 Base-Backbone interact. energy: -1.774 local terms energy: -213.038167 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -537.731620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.731620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731620 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.609 local terms energy: -195.490103 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -354.710441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.710441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.710441 (E_RNA) where: Base-Base interactions energy: -188.644 where: short stacking energy: -101.257 Base-Backbone interact. energy: -1.220 local terms energy: -164.846849 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -316.762704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.762704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.762704 (E_RNA) where: Base-Base interactions energy: -166.509 where: short stacking energy: -56.851 Base-Backbone interact. energy: -1.200 local terms energy: -149.053637 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -243.212485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.212485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.212485 (E_RNA) where: Base-Base interactions energy: -107.335 where: short stacking energy: -59.248 Base-Backbone interact. energy: 0.469 local terms energy: -136.346256 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: 4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -186.279987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.279987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.279987 (E_RNA) where: Base-Base interactions energy: -51.998 where: short stacking energy: -37.457 Base-Backbone interact. energy: 0.484 local terms energy: -134.766669 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -0.737 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: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -729.782484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.782484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.782484 (E_RNA) where: Base-Base interactions energy: -500.133 where: short stacking energy: -213.400 Base-Backbone interact. energy: 1.976 local terms energy: -231.625637 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -690.307937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.307937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.307937 (E_RNA) where: Base-Base interactions energy: -452.246 where: short stacking energy: -194.214 Base-Backbone interact. energy: -0.119 local terms energy: -237.942391 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -62.482 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: 250 Temperature: 1.000000 Total energy: -698.894876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.894876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.894876 (E_RNA) where: Base-Base interactions energy: -464.304 where: short stacking energy: -204.952 Base-Backbone interact. energy: -0.887 local terms energy: -233.704108 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -64.174 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -625.030599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.030599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.030599 (E_RNA) where: Base-Base interactions energy: -407.958 where: short stacking energy: -177.030 Base-Backbone interact. energy: -0.892 local terms energy: -216.181331 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -582.123528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.123528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123528 (E_RNA) where: Base-Base interactions energy: -383.883 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.706 local terms energy: -197.534833 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -489.341906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.341906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.341906 (E_RNA) where: Base-Base interactions energy: -317.847 where: short stacking energy: -136.025 Base-Backbone interact. energy: 2.542 local terms energy: -174.037146 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -334.115760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.115760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.115760 (E_RNA) where: Base-Base interactions energy: -174.241 where: short stacking energy: -93.347 Base-Backbone interact. energy: 3.685 local terms energy: -163.560245 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -314.840930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.840930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.840930 (E_RNA) where: Base-Base interactions energy: -164.453 where: short stacking energy: -78.522 Base-Backbone interact. energy: -1.091 local terms energy: -149.296892 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -22.801 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -215.170151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.170151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.170151 (E_RNA) where: Base-Base interactions energy: -79.722 where: short stacking energy: -63.400 Base-Backbone interact. energy: -0.659 local terms energy: -134.789561 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -190.503247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.503247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.503247 (E_RNA) where: Base-Base interactions energy: -72.548 where: short stacking energy: -51.687 Base-Backbone interact. energy: 1.105 local terms energy: -119.060697 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: 1.335 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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -745.073666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.073666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.073666 (E_RNA) where: Base-Base interactions energy: -508.317 where: short stacking energy: -209.886 Base-Backbone interact. energy: 0.801 local terms energy: -237.557936 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -64.339 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -712.280714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.280714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.280714 (E_RNA) where: Base-Base interactions energy: -482.087 where: short stacking energy: -220.906 Base-Backbone interact. energy: 1.604 local terms energy: -231.797614 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -68.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -684.582049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.582049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.582049 (E_RNA) where: Base-Base interactions energy: -453.659 where: short stacking energy: -198.540 Base-Backbone interact. energy: -0.577 local terms energy: -230.346805 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -64.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -619.997146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.997146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.997146 (E_RNA) where: Base-Base interactions energy: -399.507 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.590 local terms energy: -219.900519 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -56.147 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -596.959478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959478 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -183.880 Base-Backbone interact. energy: -0.424 local terms energy: -200.097007 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -488.271192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.271192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.271192 (E_RNA) where: Base-Base interactions energy: -317.472 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.135 local terms energy: -170.664182 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -331.175622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.175622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.175622 (E_RNA) where: Base-Base interactions energy: -173.707 where: short stacking energy: -79.645 Base-Backbone interact. energy: 0.308 local terms energy: -157.776419 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -22.676 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: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -276.257008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.257008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.257008 (E_RNA) where: Base-Base interactions energy: -126.327 where: short stacking energy: -84.210 Base-Backbone interact. energy: -0.916 local terms energy: -149.013442 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -8.893 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: 251 Temperature: 1.300000 Total energy: -193.959496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.959496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.959496 (E_RNA) where: Base-Base interactions energy: -59.240 where: short stacking energy: -58.219 Base-Backbone interact. energy: -0.782 local terms energy: -133.937988 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: 3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -201.341056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.341056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.341056 (E_RNA) where: Base-Base interactions energy: -82.877 where: short stacking energy: -44.136 Base-Backbone interact. energy: -0.672 local terms energy: -117.791517 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: 6.108 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: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -749.717093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.717093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.717093 (E_RNA) where: Base-Base interactions energy: -507.362 where: short stacking energy: -213.536 Base-Backbone interact. energy: -0.744 local terms energy: -241.610926 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -63.691 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: 252 Temperature: 0.950000 Total energy: -714.580382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.580382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.580382 (E_RNA) where: Base-Base interactions energy: -481.033 where: short stacking energy: -205.511 Base-Backbone interact. energy: -0.782 local terms energy: -232.766166 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -61.070 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -695.648586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.648586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.648586 (E_RNA) where: Base-Base interactions energy: -459.917 where: short stacking energy: -204.385 Base-Backbone interact. energy: -1.045 local terms energy: -234.686173 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -67.939 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -630.817771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.817771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.817771 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -186.129 Base-Backbone interact. energy: -1.144 local terms energy: -236.274260 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -57.589 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -580.954479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.954479 (E_RNA) where: Base-Base interactions energy: -372.505 where: short stacking energy: -165.125 Base-Backbone interact. energy: 2.937 local terms energy: -211.386639 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -488.920232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.920232 (E_RNA) where: Base-Base interactions energy: -300.072 where: short stacking energy: -128.326 Base-Backbone interact. energy: -0.355 local terms energy: -188.493724 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -360.189324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.189324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.189324 (E_RNA) where: Base-Base interactions energy: -198.899 where: short stacking energy: -79.736 Base-Backbone interact. energy: -1.662 local terms energy: -159.628512 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -15.172 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -334.282182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.282182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.282182 (E_RNA) where: Base-Base interactions energy: -170.241 where: short stacking energy: -82.050 Base-Backbone interact. energy: 1.975 local terms energy: -166.016839 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -13.520 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: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -198.831538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.831538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.831538 (E_RNA) where: Base-Base interactions energy: -48.247 where: short stacking energy: -47.126 Base-Backbone interact. energy: -0.198 local terms energy: -150.385965 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -194.399578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.399578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.399578 (E_RNA) where: Base-Base interactions energy: -64.595 where: short stacking energy: -54.005 Base-Backbone interact. energy: -0.388 local terms energy: -129.416554 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -749.809696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.809696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.809696 (E_RNA) where: Base-Base interactions energy: -499.484 where: short stacking energy: -201.415 Base-Backbone interact. energy: -1.285 local terms energy: -249.040309 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -707.299607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.299607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.299607 (E_RNA) where: Base-Base interactions energy: -474.902 where: short stacking energy: -211.112 Base-Backbone interact. energy: -1.206 local terms energy: -231.191987 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -68.160 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -692.292756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.292756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.292756 (E_RNA) where: Base-Base interactions energy: -464.913 where: short stacking energy: -210.941 Base-Backbone interact. energy: -1.748 local terms energy: -225.631592 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -620.722639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.722639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.722639 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -198.075 Base-Backbone interact. energy: -0.315 local terms energy: -216.555726 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -542.415575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.415575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415575 (E_RNA) where: Base-Base interactions energy: -356.137 where: short stacking energy: -155.015 Base-Backbone interact. energy: 2.640 local terms energy: -188.918177 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -496.068180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.068180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.068180 (E_RNA) where: Base-Base interactions energy: -295.826 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.231 local terms energy: -200.010855 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -37.746 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -323.110377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.110377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.110377 (E_RNA) where: Base-Base interactions energy: -168.042 where: short stacking energy: -76.006 Base-Backbone interact. energy: -0.472 local terms energy: -154.596242 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -207.265068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.265068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.265068 (E_RNA) where: Base-Base interactions energy: -67.178 where: short stacking energy: -58.692 Base-Backbone interact. energy: 3.985 local terms energy: -144.072570 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -2.589 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -300.016199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.016199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.016199 (E_RNA) where: Base-Base interactions energy: -129.259 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.105 local terms energy: -170.651518 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -182.355948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.355948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.355948 (E_RNA) where: Base-Base interactions energy: -66.614 where: short stacking energy: -48.365 Base-Backbone interact. energy: -0.869 local terms energy: -114.873157 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: 13.657 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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -731.482951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.482951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.482951 (E_RNA) where: Base-Base interactions energy: -495.518 where: short stacking energy: -199.637 Base-Backbone interact. energy: 0.124 local terms energy: -236.088800 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -63.619 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -701.436102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.436102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.436102 (E_RNA) where: Base-Base interactions energy: -463.046 where: short stacking energy: -196.882 Base-Backbone interact. energy: 1.291 local terms energy: -239.681089 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -68.336 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: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -710.884733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.884733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.884733 (E_RNA) where: Base-Base interactions energy: -483.535 where: short stacking energy: -197.031 Base-Backbone interact. energy: 0.581 local terms energy: -227.930832 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -637.776315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.776315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.776315 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -199.813 Base-Backbone interact. energy: -1.324 local terms energy: -207.452361 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -540.913368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.913368 (E_RNA) where: Base-Base interactions energy: -338.487 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.456 local terms energy: -201.971135 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -494.324008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.324008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.324008 (E_RNA) where: Base-Base interactions energy: -316.826 where: short stacking energy: -136.577 Base-Backbone interact. energy: -2.432 local terms energy: -175.065465 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -327.490285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.490285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.490285 (E_RNA) where: Base-Base interactions energy: -176.900 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.564 local terms energy: -150.026498 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -210.853434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.853434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.853434 (E_RNA) where: Base-Base interactions energy: -83.779 where: short stacking energy: -52.983 Base-Backbone interact. energy: -0.528 local terms energy: -126.546714 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: 5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -278.676925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.676925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.676925 (E_RNA) where: Base-Base interactions energy: -128.542 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.783 local terms energy: -149.351766 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -172.201704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.201704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.201704 (E_RNA) where: Base-Base interactions energy: -63.265 where: short stacking energy: -52.796 Base-Backbone interact. energy: -2.773 local terms energy: -106.163953 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: 2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -740.784233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.784233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.784233 (E_RNA) where: Base-Base interactions energy: -499.809 where: short stacking energy: -200.600 Base-Backbone interact. energy: -1.463 local terms energy: -239.512404 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -66.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -709.416074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.416074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.416074 (E_RNA) where: Base-Base interactions energy: -479.557 where: short stacking energy: -215.538 Base-Backbone interact. energy: -2.310 local terms energy: -227.549055 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -59.642 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -695.188739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.188739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.188739 (E_RNA) where: Base-Base interactions energy: -459.413 where: short stacking energy: -210.653 Base-Backbone interact. energy: 0.610 local terms energy: -236.385860 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -67.040 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -622.958753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.958753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.958753 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.172 local terms energy: -223.536620 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -54.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -561.168205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.168205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.168205 (E_RNA) where: Base-Base interactions energy: -360.776 where: short stacking energy: -167.249 Base-Backbone interact. energy: 1.086 local terms energy: -201.478212 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.534 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -488.695625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.695625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.695625 (E_RNA) where: Base-Base interactions energy: -315.532 where: short stacking energy: -138.108 Base-Backbone interact. energy: 0.422 local terms energy: -173.586162 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -326.652176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.652176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.652176 (E_RNA) where: Base-Base interactions energy: -164.345 where: short stacking energy: -63.702 Base-Backbone interact. energy: -0.910 local terms energy: -161.397029 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -265.277973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.277973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.277973 (E_RNA) where: Base-Base interactions energy: -115.793 where: short stacking energy: -71.043 Base-Backbone interact. energy: 0.906 local terms energy: -150.390532 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -9.733 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: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -215.439082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.439082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.439082 (E_RNA) where: Base-Base interactions energy: -50.910 where: short stacking energy: -50.285 Base-Backbone interact. energy: -0.458 local terms energy: -164.070601 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: 0.655 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: 255 Temperature: 1.350000 Total energy: -189.068921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.068921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.068921 (E_RNA) where: Base-Base interactions energy: -72.219 where: short stacking energy: -51.588 Base-Backbone interact. energy: 1.140 local terms energy: -117.989015 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: 4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -725.790931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.790931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.790931 (E_RNA) where: Base-Base interactions energy: -473.827 where: short stacking energy: -210.573 Base-Backbone interact. energy: -0.605 local terms energy: -251.359205 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -70.143 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -739.377263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.377263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.377263 (E_RNA) where: Base-Base interactions energy: -501.098 where: short stacking energy: -221.935 Base-Backbone interact. energy: -1.687 local terms energy: -236.592256 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -653.563074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.563074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.563074 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -196.791 Base-Backbone interact. energy: -0.129 local terms energy: -220.623604 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -64.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -689.541993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.541993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.541993 (E_RNA) where: Base-Base interactions energy: -466.294 where: short stacking energy: -183.030 Base-Backbone interact. energy: 0.035 local terms energy: -223.282618 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -59.594 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -589.524661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524661 (E_RNA) where: Base-Base interactions energy: -383.434 where: short stacking energy: -161.093 Base-Backbone interact. energy: -1.597 local terms energy: -204.494566 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -505.775221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.775221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.775221 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -143.073 Base-Backbone interact. energy: 0.399 local terms energy: -198.519983 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -302.200609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.200609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.200609 (E_RNA) where: Base-Base interactions energy: -133.750 where: short stacking energy: -61.229 Base-Backbone interact. energy: 0.156 local terms energy: -168.606232 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -8.003 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -197.014503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.014503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.014503 (E_RNA) where: Base-Base interactions energy: -62.557 where: short stacking energy: -39.829 Base-Backbone interact. energy: -1.523 local terms energy: -132.934947 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: 6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -204.873036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.873036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.873036 (E_RNA) where: Base-Base interactions energy: -87.672 where: short stacking energy: -63.334 Base-Backbone interact. energy: 0.574 local terms energy: -117.775871 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: 2.007 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: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -195.244879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.244879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.244879 (E_RNA) where: Base-Base interactions energy: -60.676 where: short stacking energy: -56.144 Base-Backbone interact. energy: 1.312 local terms energy: -135.880294 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -740.649773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.649773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.649773 (E_RNA) where: Base-Base interactions energy: -481.402 where: short stacking energy: -220.262 Base-Backbone interact. energy: -0.722 local terms energy: -258.525080 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -730.840484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.840484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.840484 (E_RNA) where: Base-Base interactions energy: -498.558 where: short stacking energy: -209.645 Base-Backbone interact. energy: -2.222 local terms energy: -230.060394 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -66.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -656.121290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.121290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.121290 (E_RNA) where: Base-Base interactions energy: -427.103 where: short stacking energy: -196.080 Base-Backbone interact. energy: -0.684 local terms energy: -228.334869 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -687.730957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.730957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.730957 (E_RNA) where: Base-Base interactions energy: -466.687 where: short stacking energy: -203.790 Base-Backbone interact. energy: -0.867 local terms energy: -220.176404 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -613.380236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.380236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.380236 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.734 local terms energy: -221.130193 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -46.751 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -481.645689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.645689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.645689 (E_RNA) where: Base-Base interactions energy: -313.641 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.551 local terms energy: -167.453920 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -304.204607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.204607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.204607 (E_RNA) where: Base-Base interactions energy: -156.797 where: short stacking energy: -72.400 Base-Backbone interact. energy: -2.083 local terms energy: -145.324482 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -236.040117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.040117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.040117 (E_RNA) where: Base-Base interactions energy: -102.777 where: short stacking energy: -58.700 Base-Backbone interact. energy: -0.583 local terms energy: -132.679575 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -249.963284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.963284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.963284 (E_RNA) where: Base-Base interactions energy: -112.004 where: short stacking energy: -54.511 Base-Backbone interact. energy: -0.043 local terms energy: -137.916268 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -227.623380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.623380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.623380 (E_RNA) where: Base-Base interactions energy: -86.527 where: short stacking energy: -61.647 Base-Backbone interact. energy: -0.820 local terms energy: -140.276190 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: 2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -739.577937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.577937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.577937 (E_RNA) where: Base-Base interactions energy: -494.601 where: short stacking energy: -209.720 Base-Backbone interact. energy: -0.119 local terms energy: -244.858290 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -66.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -699.394736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.394736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.394736 (E_RNA) where: Base-Base interactions energy: -469.194 where: short stacking energy: -203.196 Base-Backbone interact. energy: -0.654 local terms energy: -229.546761 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -54.484 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -688.868709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.868709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.868709 (E_RNA) where: Base-Base interactions energy: -444.643 where: short stacking energy: -180.962 Base-Backbone interact. energy: -0.793 local terms energy: -243.432888 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -68.328 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: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -643.383449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.383449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.383449 (E_RNA) where: Base-Base interactions energy: -423.457 where: short stacking energy: -191.397 Base-Backbone interact. energy: -0.435 local terms energy: -219.490927 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -59.296 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -556.780683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.780683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.780683 (E_RNA) where: Base-Base interactions energy: -340.738 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.756 local terms energy: -215.287064 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -476.869073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.869073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.869073 (E_RNA) where: Base-Base interactions energy: -287.434 where: short stacking energy: -127.774 Base-Backbone interact. energy: -0.361 local terms energy: -189.074164 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -28.821 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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -335.453325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.453325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.453325 (E_RNA) where: Base-Base interactions energy: -168.111 where: short stacking energy: -92.430 Base-Backbone interact. energy: 0.268 local terms energy: -167.611150 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -17.209 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -221.559632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.559632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.559632 (E_RNA) where: Base-Base interactions energy: -88.214 where: short stacking energy: -57.123 Base-Backbone interact. energy: -0.776 local terms energy: -132.569273 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -206.293961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.293961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.293961 (E_RNA) where: Base-Base interactions energy: -83.250 where: short stacking energy: -65.311 Base-Backbone interact. energy: -1.433 local terms energy: -121.610776 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -8.267 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: 258 Temperature: 1.350000 Total energy: -198.413825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.413825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.413825 (E_RNA) where: Base-Base interactions energy: -78.984 where: short stacking energy: -64.332 Base-Backbone interact. energy: -0.246 local terms energy: -119.183208 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: 5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -756.255845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.255845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.255845 (E_RNA) where: Base-Base interactions energy: -510.444 where: short stacking energy: -213.509 Base-Backbone interact. energy: -2.118 local terms energy: -243.693931 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -70.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -702.709198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.709198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.709198 (E_RNA) where: Base-Base interactions energy: -462.708 where: short stacking energy: -208.118 Base-Backbone interact. energy: -0.081 local terms energy: -239.920183 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -68.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -667.349286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.349286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.349286 (E_RNA) where: Base-Base interactions energy: -447.254 where: short stacking energy: -193.393 Base-Backbone interact. energy: -0.352 local terms energy: -219.743218 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -65.517 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -611.811053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.811053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.811053 (E_RNA) where: Base-Base interactions energy: -390.552 where: short stacking energy: -162.373 Base-Backbone interact. energy: -1.853 local terms energy: -219.406439 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -50.814 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -552.794049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.794049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.794049 (E_RNA) where: Base-Base interactions energy: -355.046 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.599 local terms energy: -197.149099 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -363.330894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.330894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.330894 (E_RNA) where: Base-Base interactions energy: -190.517 where: short stacking energy: -95.324 Base-Backbone interact. energy: 2.505 local terms energy: -175.318615 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -437.756567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.756567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.756567 (E_RNA) where: Base-Base interactions energy: -257.003 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.468 local terms energy: -180.284705 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -25.201 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -260.835669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.835669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.835669 (E_RNA) where: Base-Base interactions energy: -113.427 where: short stacking energy: -59.221 Base-Backbone interact. energy: -1.254 local terms energy: -146.154343 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -203.631856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.631856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.631856 (E_RNA) where: Base-Base interactions energy: -63.093 where: short stacking energy: -33.072 Base-Backbone interact. energy: 0.495 local terms energy: -141.033456 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: 5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -176.460849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.460849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.460849 (E_RNA) where: Base-Base interactions energy: -59.698 where: short stacking energy: -53.306 Base-Backbone interact. energy: -0.269 local terms energy: -116.493913 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: 5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -752.788309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.788309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.788309 (E_RNA) where: Base-Base interactions energy: -502.902 where: short stacking energy: -214.914 Base-Backbone interact. energy: -1.440 local terms energy: -248.446016 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -727.026281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.026281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.026281 (E_RNA) where: Base-Base interactions energy: -476.755 where: short stacking energy: -202.036 Base-Backbone interact. energy: 0.529 local terms energy: -250.800193 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -70.086 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -701.787456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.787456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.787456 (E_RNA) where: Base-Base interactions energy: -476.204 where: short stacking energy: -210.157 Base-Backbone interact. energy: -1.256 local terms energy: -224.327738 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -72.553 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -636.293493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.293493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.293493 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -185.348 Base-Backbone interact. energy: -1.101 local terms energy: -227.386953 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -63.190 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -570.408181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.408181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.408181 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.366 local terms energy: -197.530817 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -45.454 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: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -364.129417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.129417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.129417 (E_RNA) where: Base-Base interactions energy: -189.017 where: short stacking energy: -118.821 Base-Backbone interact. energy: -1.015 local terms energy: -174.097453 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -26.986 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -457.926925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.926925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.926925 (E_RNA) where: Base-Base interactions energy: -282.317 where: short stacking energy: -115.639 Base-Backbone interact. energy: 0.947 local terms energy: -176.557261 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -32.656 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: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -320.936619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.936619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.936619 (E_RNA) where: Base-Base interactions energy: -168.057 where: short stacking energy: -84.494 Base-Backbone interact. energy: -1.907 local terms energy: -150.973299 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -204.548468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.548468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.548468 (E_RNA) where: Base-Base interactions energy: -79.878 where: short stacking energy: -57.670 Base-Backbone interact. energy: -0.392 local terms energy: -124.279258 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: 5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -199.384144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.384144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.384144 (E_RNA) where: Base-Base interactions energy: -72.706 where: short stacking energy: -45.566 Base-Backbone interact. energy: -2.407 local terms energy: -124.271433 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: 10.463 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -747.811328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.811328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.811328 (E_RNA) where: Base-Base interactions energy: -512.299 where: short stacking energy: -213.691 Base-Backbone interact. energy: 0.443 local terms energy: -235.955531 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -70.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -730.707665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.707665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.707665 (E_RNA) where: Base-Base interactions energy: -489.125 where: short stacking energy: -220.079 Base-Backbone interact. energy: -1.017 local terms energy: -240.565251 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -70.841 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -698.777706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.777706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.777706 (E_RNA) where: Base-Base interactions energy: -468.876 where: short stacking energy: -189.417 Base-Backbone interact. energy: -0.867 local terms energy: -229.034014 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -65.210 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: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -633.164898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.164898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.164898 (E_RNA) where: Base-Base interactions energy: -411.066 where: short stacking energy: -184.073 Base-Backbone interact. energy: -0.544 local terms energy: -221.554478 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -540.390262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.390262 (E_RNA) where: Base-Base interactions energy: -339.601 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.675 local terms energy: -200.114543 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -482.848312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.848312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.848312 (E_RNA) where: Base-Base interactions energy: -298.611 where: short stacking energy: -131.626 Base-Backbone interact. energy: -0.131 local terms energy: -184.106353 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -339.162649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.162649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.162649 (E_RNA) where: Base-Base interactions energy: -198.330 where: short stacking energy: -94.989 Base-Backbone interact. energy: -1.172 local terms energy: -139.660510 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -26.091 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: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -242.854978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.854978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.854978 (E_RNA) where: Base-Base interactions energy: -115.566 where: short stacking energy: -75.167 Base-Backbone interact. energy: 2.037 local terms energy: -129.326053 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -198.489990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.489990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.489990 (E_RNA) where: Base-Base interactions energy: -65.367 where: short stacking energy: -62.037 Base-Backbone interact. energy: -1.656 local terms energy: -131.467278 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -214.917016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.917016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.917016 (E_RNA) where: Base-Base interactions energy: -89.931 where: short stacking energy: -53.016 Base-Backbone interact. energy: -0.820 local terms energy: -124.166125 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: 6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -735.875672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.875672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.875672 (E_RNA) where: Base-Base interactions energy: -495.704 where: short stacking energy: -204.045 Base-Backbone interact. energy: -1.035 local terms energy: -239.136623 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -735.885901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.885901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.885901 (E_RNA) where: Base-Base interactions energy: -493.863 where: short stacking energy: -203.347 Base-Backbone interact. energy: -0.899 local terms energy: -241.123289 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -64.657 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -654.968092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.968092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.968092 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -192.387 Base-Backbone interact. energy: -0.175 local terms energy: -243.679649 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -681.363402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.363402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.363402 (E_RNA) where: Base-Base interactions energy: -457.016 where: short stacking energy: -197.450 Base-Backbone interact. energy: -2.397 local terms energy: -221.949817 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -522.625051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625051 (E_RNA) where: Base-Base interactions energy: -324.977 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.318 local terms energy: -197.330220 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -24.560 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: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -498.174081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.174081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.174081 (E_RNA) where: Base-Base interactions energy: -309.579 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.935 local terms energy: -187.660368 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -328.761168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.761168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.761168 (E_RNA) where: Base-Base interactions energy: -180.932 where: short stacking energy: -110.394 Base-Backbone interact. energy: -1.300 local terms energy: -146.529129 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -22.140 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -216.407298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.407298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.407298 (E_RNA) where: Base-Base interactions energy: -79.410 where: short stacking energy: -68.780 Base-Backbone interact. energy: 1.503 local terms energy: -138.500922 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -214.372390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.372390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.372390 (E_RNA) where: Base-Base interactions energy: -76.191 where: short stacking energy: -43.885 Base-Backbone interact. energy: 0.855 local terms energy: -139.037033 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -188.356152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.356152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.356152 (E_RNA) where: Base-Base interactions energy: -73.848 where: short stacking energy: -50.417 Base-Backbone interact. energy: -0.654 local terms energy: -113.854318 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: 11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -736.492507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.492507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.492507 (E_RNA) where: Base-Base interactions energy: -498.973 where: short stacking energy: -211.065 Base-Backbone interact. energy: -1.420 local terms energy: -236.099695 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -62.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -748.433774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.433774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.433774 (E_RNA) where: Base-Base interactions energy: -515.552 where: short stacking energy: -224.188 Base-Backbone interact. energy: -0.027 local terms energy: -232.854970 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -69.111 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: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -652.500649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.500649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.500649 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -195.076 Base-Backbone interact. energy: -0.189 local terms energy: -241.280140 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -681.445525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.445525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.445525 (E_RNA) where: Base-Base interactions energy: -445.204 where: short stacking energy: -183.843 Base-Backbone interact. energy: -1.513 local terms energy: -234.728204 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -69.871 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -552.358272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.358272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358272 (E_RNA) where: Base-Base interactions energy: -354.184 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.835 local terms energy: -197.339112 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -515.791643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.791643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.791643 (E_RNA) where: Base-Base interactions energy: -312.724 where: short stacking energy: -139.968 Base-Backbone interact. energy: 0.923 local terms energy: -203.990453 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -41.613 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -324.934001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.934001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.934001 (E_RNA) where: Base-Base interactions energy: -172.371 where: short stacking energy: -98.206 Base-Backbone interact. energy: -0.333 local terms energy: -152.229926 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -234.297101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.297101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.297101 (E_RNA) where: Base-Base interactions energy: -88.386 where: short stacking energy: -59.071 Base-Backbone interact. energy: 1.504 local terms energy: -147.415969 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -3.616 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: 263 Temperature: 1.300000 Total energy: -212.546438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.546438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.546438 (E_RNA) where: Base-Base interactions energy: -73.534 where: short stacking energy: -68.851 Base-Backbone interact. energy: 1.360 local terms energy: -140.371755 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -179.598019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.598019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.598019 (E_RNA) where: Base-Base interactions energy: -56.426 where: short stacking energy: -37.388 Base-Backbone interact. energy: -1.085 local terms energy: -122.086223 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: 11.764 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -760.876272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.876272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.876272 (E_RNA) where: Base-Base interactions energy: -510.442 where: short stacking energy: -211.690 Base-Backbone interact. energy: -0.488 local terms energy: -249.946385 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -68.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -727.272835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.272835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.272835 (E_RNA) where: Base-Base interactions energy: -492.827 where: short stacking energy: -218.194 Base-Backbone interact. energy: 0.510 local terms energy: -234.955033 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -671.118204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.118204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.118204 (E_RNA) where: Base-Base interactions energy: -447.279 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.819 local terms energy: -223.020470 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -617.666291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.666291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.666291 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.882 local terms energy: -213.499885 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -521.581857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.581857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.581857 (E_RNA) where: Base-Base interactions energy: -333.007 where: short stacking energy: -146.311 Base-Backbone interact. energy: -4.272 local terms energy: -184.302516 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -528.755686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.755686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.755686 (E_RNA) where: Base-Base interactions energy: -344.253 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.815 local terms energy: -183.687267 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -18.475 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: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -345.505054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.505054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.505054 (E_RNA) where: Base-Base interactions energy: -187.508 where: short stacking energy: -100.238 Base-Backbone interact. energy: -1.334 local terms energy: -156.663063 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -224.138753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.138753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.138753 (E_RNA) where: Base-Base interactions energy: -96.623 where: short stacking energy: -80.249 Base-Backbone interact. energy: -1.899 local terms energy: -125.616684 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.371 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -203.866731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.866731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.866731 (E_RNA) where: Base-Base interactions energy: -71.828 where: short stacking energy: -57.855 Base-Backbone interact. energy: -0.532 local terms energy: -131.506424 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -0.950 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: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -188.096277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.096277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.096277 (E_RNA) where: Base-Base interactions energy: -49.813 where: short stacking energy: -47.420 Base-Backbone interact. energy: -0.392 local terms energy: -137.891639 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: 4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -742.136037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.136037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.136037 (E_RNA) where: Base-Base interactions energy: -487.613 where: short stacking energy: -207.051 Base-Backbone interact. energy: -0.547 local terms energy: -253.975482 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -67.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -732.133436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.133436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.133436 (E_RNA) where: Base-Base interactions energy: -483.048 where: short stacking energy: -205.408 Base-Backbone interact. energy: -0.408 local terms energy: -248.677768 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -697.039571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.039571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.039571 (E_RNA) where: Base-Base interactions energy: -460.184 where: short stacking energy: -214.266 Base-Backbone interact. energy: -0.984 local terms energy: -235.871760 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -618.099305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.099305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.099305 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -169.086 Base-Backbone interact. energy: -1.963 local terms energy: -211.915880 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -60.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -598.061693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.061693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.061693 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -171.148 Base-Backbone interact. energy: 0.958 local terms energy: -198.802674 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -514.779056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.779056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.779056 (E_RNA) where: Base-Base interactions energy: -327.264 where: short stacking energy: -151.237 Base-Backbone interact. energy: -1.056 local terms energy: -186.458970 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -375.867001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.867001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.867001 (E_RNA) where: Base-Base interactions energy: -217.088 where: short stacking energy: -105.132 Base-Backbone interact. energy: 0.611 local terms energy: -159.389888 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -227.139918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.139918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.139918 (E_RNA) where: Base-Base interactions energy: -82.513 where: short stacking energy: -55.396 Base-Backbone interact. energy: -0.254 local terms energy: -144.373103 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -4.649 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -209.142413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.142413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.142413 (E_RNA) where: Base-Base interactions energy: -60.901 where: short stacking energy: -60.628 Base-Backbone interact. energy: -0.573 local terms energy: -147.669108 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -192.885176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.885176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.885176 (E_RNA) where: Base-Base interactions energy: -73.256 where: short stacking energy: -55.097 Base-Backbone interact. energy: -0.596 local terms energy: -119.032466 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -762.852698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.852698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.852698 (E_RNA) where: Base-Base interactions energy: -517.157 where: short stacking energy: -225.208 Base-Backbone interact. energy: -0.005 local terms energy: -245.690781 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -67.904 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -728.107325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.107325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.107325 (E_RNA) where: Base-Base interactions energy: -485.619 where: short stacking energy: -205.695 Base-Backbone interact. energy: -2.115 local terms energy: -240.373077 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -64.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -697.800831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.800831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.800831 (E_RNA) where: Base-Base interactions energy: -460.023 where: short stacking energy: -191.760 Base-Backbone interact. energy: -0.258 local terms energy: -237.519751 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -640.521208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.521208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.521208 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -193.806 Base-Backbone interact. energy: -0.862 local terms energy: -199.823498 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -581.947386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947386 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.630 local terms energy: -185.335439 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -514.633134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.633134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.633134 (E_RNA) where: Base-Base interactions energy: -327.002 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.445 local terms energy: -187.186406 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -336.535057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.535057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.535057 (E_RNA) where: Base-Base interactions energy: -179.893 where: short stacking energy: -91.974 Base-Backbone interact. energy: 0.778 local terms energy: -157.420122 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -228.185007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.185007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.185007 (E_RNA) where: Base-Base interactions energy: -84.749 where: short stacking energy: -60.511 Base-Backbone interact. energy: -1.315 local terms energy: -142.121101 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -208.292152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.292152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.292152 (E_RNA) where: Base-Base interactions energy: -71.394 where: short stacking energy: -62.654 Base-Backbone interact. energy: 3.399 local terms energy: -140.296695 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: 0.748 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -166.013092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.013092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.013092 (E_RNA) where: Base-Base interactions energy: -59.437 where: short stacking energy: -36.393 Base-Backbone interact. energy: 0.078 local terms energy: -106.654038 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: 12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -742.421009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.421009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.421009 (E_RNA) where: Base-Base interactions energy: -500.462 where: short stacking energy: -219.495 Base-Backbone interact. energy: -1.845 local terms energy: -240.113707 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -716.464303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.464303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.464303 (E_RNA) where: Base-Base interactions energy: -477.673 where: short stacking energy: -200.633 Base-Backbone interact. energy: -1.532 local terms energy: -237.259407 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -68.707 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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -691.332971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.332971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.332971 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -198.306 Base-Backbone interact. energy: -0.862 local terms energy: -243.809177 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -593.245802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245802 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -181.739 Base-Backbone interact. energy: -1.936 local terms energy: -209.959568 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -587.998808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.998808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998808 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.546 local terms energy: -199.570070 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -567.514133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.514133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.514133 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -173.968 Base-Backbone interact. energy: -1.114 local terms energy: -215.300315 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -394.503233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.503233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.503233 (E_RNA) where: Base-Base interactions energy: -199.815 where: short stacking energy: -117.369 Base-Backbone interact. energy: 0.193 local terms energy: -194.881157 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -36.225 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -212.642099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.642099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.642099 (E_RNA) where: Base-Base interactions energy: -84.418 where: short stacking energy: -58.814 Base-Backbone interact. energy: 2.219 local terms energy: -130.443791 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -211.237400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.237400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.237400 (E_RNA) where: Base-Base interactions energy: -86.442 where: short stacking energy: -77.447 Base-Backbone interact. energy: 2.332 local terms energy: -127.127048 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -178.852500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.852500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.852500 (E_RNA) where: Base-Base interactions energy: -55.466 where: short stacking energy: -42.502 Base-Backbone interact. energy: -0.190 local terms energy: -123.196817 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: 13.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -756.575602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.575602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.575602 (E_RNA) where: Base-Base interactions energy: -518.792 where: short stacking energy: -221.884 Base-Backbone interact. energy: -0.293 local terms energy: -237.491295 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -720.239882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.239882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.239882 (E_RNA) where: Base-Base interactions energy: -475.749 where: short stacking energy: -207.283 Base-Backbone interact. energy: -1.030 local terms energy: -243.460975 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -68.805 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -682.583918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.583918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.583918 (E_RNA) where: Base-Base interactions energy: -457.472 where: short stacking energy: -210.947 Base-Backbone interact. energy: -0.403 local terms energy: -224.709523 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -575.935848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935848 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -169.095 Base-Backbone interact. energy: 5.122 local terms energy: -190.206545 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -43.625 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -603.552546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.552546 (E_RNA) where: Base-Base interactions energy: -382.650 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.763 local terms energy: -220.139129 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -567.073289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.073289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073289 (E_RNA) where: Base-Base interactions energy: -372.922 where: short stacking energy: -146.219 Base-Backbone interact. energy: -2.064 local terms energy: -192.087494 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -374.950138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.950138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.950138 (E_RNA) where: Base-Base interactions energy: -201.154 where: short stacking energy: -120.864 Base-Backbone interact. energy: -1.338 local terms energy: -172.458834 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -219.659685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.659685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.659685 (E_RNA) where: Base-Base interactions energy: -78.061 where: short stacking energy: -64.495 Base-Backbone interact. energy: 1.326 local terms energy: -142.924265 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -7.072 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -254.147700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.147700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.147700 (E_RNA) where: Base-Base interactions energy: -139.670 where: short stacking energy: -68.204 Base-Backbone interact. energy: -1.217 local terms energy: -113.260619 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: 5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -191.123347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.123347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.123347 (E_RNA) where: Base-Base interactions energy: -63.725 where: short stacking energy: -44.272 Base-Backbone interact. energy: 4.063 local terms energy: -131.461220 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: 2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -775.741628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.741628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.741628 (E_RNA) where: Base-Base interactions energy: -518.901 where: short stacking energy: -207.800 Base-Backbone interact. energy: -1.132 local terms energy: -255.709253 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -71.273 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -724.862396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.862396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.862396 (E_RNA) where: Base-Base interactions energy: -477.838 where: short stacking energy: -226.164 Base-Backbone interact. energy: 0.278 local terms energy: -247.302456 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -70.337 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -691.016482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.016482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.016482 (E_RNA) where: Base-Base interactions energy: -449.811 where: short stacking energy: -213.324 Base-Backbone interact. energy: -1.107 local terms energy: -240.098213 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -70.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -612.164642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.164642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.164642 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -172.516 Base-Backbone interact. energy: 0.249 local terms energy: -218.900868 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -51.070 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -587.159804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159804 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.716 local terms energy: -207.277438 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -564.662550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.662550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.662550 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -157.766 Base-Backbone interact. energy: 0.479 local terms energy: -196.447073 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -42.443 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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -376.574499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.574499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.574499 (E_RNA) where: Base-Base interactions energy: -200.572 where: short stacking energy: -118.672 Base-Backbone interact. energy: -1.163 local terms energy: -174.839757 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -317.737429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.737429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.737429 (E_RNA) where: Base-Base interactions energy: -176.221 where: short stacking energy: -90.129 Base-Backbone interact. energy: -0.467 local terms energy: -141.049438 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -205.721829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.721829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.721829 (E_RNA) where: Base-Base interactions energy: -69.609 where: short stacking energy: -55.705 Base-Backbone interact. energy: 0.840 local terms energy: -136.951898 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: 2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -183.392693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.392693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.392693 (E_RNA) where: Base-Base interactions energy: -63.686 where: short stacking energy: -52.205 Base-Backbone interact. energy: -0.612 local terms energy: -119.095418 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: 11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -750.489956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.489956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.489956 (E_RNA) where: Base-Base interactions energy: -512.916 where: short stacking energy: -216.021 Base-Backbone interact. energy: -2.732 local terms energy: -234.841894 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -712.915327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.915327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.915327 (E_RNA) where: Base-Base interactions energy: -460.629 where: short stacking energy: -201.510 Base-Backbone interact. energy: -0.381 local terms energy: -251.905627 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -66.052 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -687.471754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.471754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.471754 (E_RNA) where: Base-Base interactions energy: -457.350 where: short stacking energy: -195.067 Base-Backbone interact. energy: -1.013 local terms energy: -229.108819 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -69.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -631.443977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.443977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.443977 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -189.382 Base-Backbone interact. energy: -0.288 local terms energy: -227.482342 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -62.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -610.401280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.401280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.401280 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -190.094 Base-Backbone interact. energy: 0.745 local terms energy: -229.560793 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -33.785 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: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -553.306853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.306853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.306853 (E_RNA) where: Base-Base interactions energy: -355.729 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.544 local terms energy: -197.033282 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -374.901885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.901885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.901885 (E_RNA) where: Base-Base interactions energy: -205.059 where: short stacking energy: -108.388 Base-Backbone interact. energy: 0.344 local terms energy: -170.186825 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -25.986 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: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -327.398600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.398600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.398600 (E_RNA) where: Base-Base interactions energy: -177.477 where: short stacking energy: -87.202 Base-Backbone interact. energy: 0.059 local terms energy: -149.980213 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -203.781159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.781159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.781159 (E_RNA) where: Base-Base interactions energy: -72.748 where: short stacking energy: -60.448 Base-Backbone interact. energy: 2.338 local terms energy: -133.371055 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -176.617673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.617673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.617673 (E_RNA) where: Base-Base interactions energy: -55.871 where: short stacking energy: -55.682 Base-Backbone interact. energy: 1.687 local terms energy: -122.433811 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -736.918768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.918768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.918768 (E_RNA) where: Base-Base interactions energy: -491.443 where: short stacking energy: -202.824 Base-Backbone interact. energy: -0.897 local terms energy: -244.578971 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -65.003 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -691.087850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.087850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.087850 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -195.298 Base-Backbone interact. energy: -0.492 local terms energy: -239.031149 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -709.376197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.376197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.376197 (E_RNA) where: Base-Base interactions energy: -477.499 where: short stacking energy: -207.735 Base-Backbone interact. energy: 0.090 local terms energy: -231.966854 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -626.905429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.905429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.905429 (E_RNA) where: Base-Base interactions energy: -420.249 where: short stacking energy: -185.782 Base-Backbone interact. energy: -1.520 local terms energy: -205.136358 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -53.019 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -615.107207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.107207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.107207 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -193.163 Base-Backbone interact. energy: -0.367 local terms energy: -208.748088 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -564.900873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.900873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900873 (E_RNA) where: Base-Base interactions energy: -355.944 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.097 local terms energy: -208.859853 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -52.568 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: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -364.377612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.377612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.377612 (E_RNA) where: Base-Base interactions energy: -202.739 where: short stacking energy: -119.764 Base-Backbone interact. energy: -0.949 local terms energy: -160.689439 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -334.035866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.035866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.035866 (E_RNA) where: Base-Base interactions energy: -183.495 where: short stacking energy: -87.179 Base-Backbone interact. energy: -1.679 local terms energy: -148.861628 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -198.084128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.084128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.084128 (E_RNA) where: Base-Base interactions energy: -79.996 where: short stacking energy: -55.504 Base-Backbone interact. energy: 1.033 local terms energy: -119.121109 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: 4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -176.206259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.206259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.206259 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -47.519 Base-Backbone interact. energy: 3.401 local terms energy: -124.981623 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: 8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -749.323383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.323383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.323383 (E_RNA) where: Base-Base interactions energy: -512.179 where: short stacking energy: -211.220 Base-Backbone interact. energy: 0.117 local terms energy: -237.261863 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -723.079896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.079896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.079896 (E_RNA) where: Base-Base interactions energy: -478.959 where: short stacking energy: -202.505 Base-Backbone interact. energy: 0.332 local terms energy: -244.452436 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -70.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -636.681171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.681171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.681171 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -187.799 Base-Backbone interact. energy: -1.502 local terms energy: -216.998087 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -653.067630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.067630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.067630 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -177.888 Base-Backbone interact. energy: -1.176 local terms energy: -224.861311 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -598.351290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.351290 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -178.628 Base-Backbone interact. energy: -2.008 local terms energy: -215.482902 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -546.303203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.303203 (E_RNA) where: Base-Base interactions energy: -353.630 where: short stacking energy: -154.921 Base-Backbone interact. energy: -1.012 local terms energy: -191.661003 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -368.217076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.217076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.217076 (E_RNA) where: Base-Base interactions energy: -196.357 where: short stacking energy: -99.624 Base-Backbone interact. energy: 0.020 local terms energy: -171.880294 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -16.870 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -330.417592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.417592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.417592 (E_RNA) where: Base-Base interactions energy: -178.792 where: short stacking energy: -98.436 Base-Backbone interact. energy: 0.155 local terms energy: -151.779931 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -27.522 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: 272 Temperature: 1.300000 Total energy: -219.230995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.230995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.230995 (E_RNA) where: Base-Base interactions energy: -86.539 where: short stacking energy: -70.901 Base-Backbone interact. energy: -0.547 local terms energy: -132.145204 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -192.832472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.832472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.832472 (E_RNA) where: Base-Base interactions energy: -47.952 where: short stacking energy: -41.212 Base-Backbone interact. energy: -1.042 local terms energy: -143.839067 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: 5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -744.272968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.272968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.272968 (E_RNA) where: Base-Base interactions energy: -505.273 where: short stacking energy: -213.874 Base-Backbone interact. energy: 0.150 local terms energy: -239.150201 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -65.585 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -721.528100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.528100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.528100 (E_RNA) where: Base-Base interactions energy: -483.195 where: short stacking energy: -205.241 Base-Backbone interact. energy: -1.141 local terms energy: -237.192773 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -680.842093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.842093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.842093 (E_RNA) where: Base-Base interactions energy: -459.087 where: short stacking energy: -193.626 Base-Backbone interact. energy: -0.000 local terms energy: -221.755146 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -678.319033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.319033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.319033 (E_RNA) where: Base-Base interactions energy: -450.009 where: short stacking energy: -193.382 Base-Backbone interact. energy: -0.896 local terms energy: -227.413943 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -60.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -602.904080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.904080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.904080 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -176.402 Base-Backbone interact. energy: -1.571 local terms energy: -219.804181 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -61.992 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: 273 Temperature: 1.150000 Total energy: -517.321096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.321096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.321096 (E_RNA) where: Base-Base interactions energy: -331.761 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.712 local terms energy: -184.848569 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -394.135779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.135779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.135779 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.870 local terms energy: -176.852757 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -29.026 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -321.427440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.427440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.427440 (E_RNA) where: Base-Base interactions energy: -165.948 where: short stacking energy: -91.540 Base-Backbone interact. energy: -2.145 local terms energy: -153.334297 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -201.642733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.642733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.642733 (E_RNA) where: Base-Base interactions energy: -79.346 where: short stacking energy: -54.197 Base-Backbone interact. energy: -0.243 local terms energy: -122.053619 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -194.839592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.839592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.839592 (E_RNA) where: Base-Base interactions energy: -51.521 where: short stacking energy: -48.086 Base-Backbone interact. energy: -1.899 local terms energy: -141.419461 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -19.967 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: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -734.970625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.970625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.970625 (E_RNA) where: Base-Base interactions energy: -489.843 where: short stacking energy: -208.504 Base-Backbone interact. energy: -0.191 local terms energy: -244.937070 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -66.755 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -709.222697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.222697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.222697 (E_RNA) where: Base-Base interactions energy: -461.849 where: short stacking energy: -201.257 Base-Backbone interact. energy: -0.497 local terms energy: -246.876790 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -73.160 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -694.296279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.296279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.296279 (E_RNA) where: Base-Base interactions energy: -457.511 where: short stacking energy: -201.408 Base-Backbone interact. energy: -0.664 local terms energy: -236.121846 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -72.697 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -616.513126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.513126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.513126 (E_RNA) where: Base-Base interactions energy: -404.085 where: short stacking energy: -159.093 Base-Backbone interact. energy: -2.335 local terms energy: -210.092885 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -527.211059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.211059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.211059 (E_RNA) where: Base-Base interactions energy: -313.812 where: short stacking energy: -121.756 Base-Backbone interact. energy: -0.022 local terms energy: -213.377081 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -38.386 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -558.295343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295343 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.881 local terms energy: -179.714242 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -44.796 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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -354.496669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.496669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.496669 (E_RNA) where: Base-Base interactions energy: -200.814 where: short stacking energy: -93.952 Base-Backbone interact. energy: -0.491 local terms energy: -153.191853 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -343.723517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.723517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.723517 (E_RNA) where: Base-Base interactions energy: -196.855 where: short stacking energy: -88.768 Base-Backbone interact. energy: -1.914 local terms energy: -144.954972 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -10.288 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -199.675091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.675091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675091 (E_RNA) where: Base-Base interactions energy: -66.172 where: short stacking energy: -43.588 Base-Backbone interact. energy: -1.472 local terms energy: -132.030632 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: 14.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -179.557029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.557029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.557029 (E_RNA) where: Base-Base interactions energy: -54.864 where: short stacking energy: -39.206 Base-Backbone interact. energy: 0.193 local terms energy: -124.886512 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: 6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -737.361644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.361644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.361644 (E_RNA) where: Base-Base interactions energy: -513.348 where: short stacking energy: -209.997 Base-Backbone interact. energy: -1.137 local terms energy: -222.877131 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -716.781883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.781883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.781883 (E_RNA) where: Base-Base interactions energy: -473.607 where: short stacking energy: -205.359 Base-Backbone interact. energy: -1.492 local terms energy: -241.683089 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -66.642 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: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -697.435674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.435674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.435674 (E_RNA) where: Base-Base interactions energy: -462.334 where: short stacking energy: -190.258 Base-Backbone interact. energy: -0.602 local terms energy: -234.500033 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -578.797836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.797836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797836 (E_RNA) where: Base-Base interactions energy: -362.821 where: short stacking energy: -160.250 Base-Backbone interact. energy: -1.002 local terms energy: -214.974500 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -529.629464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.629464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.629464 (E_RNA) where: Base-Base interactions energy: -345.300 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.450 local terms energy: -183.879007 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -40.248 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -574.690555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.690555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690555 (E_RNA) where: Base-Base interactions energy: -387.198 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.380 local terms energy: -187.112810 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -381.667619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.667619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.667619 (E_RNA) where: Base-Base interactions energy: -204.339 where: short stacking energy: -108.069 Base-Backbone interact. energy: -0.434 local terms energy: -176.894461 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -25.875 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: 275 Temperature: 1.250000 Total energy: -220.544045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.544045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.544045 (E_RNA) where: Base-Base interactions energy: -87.638 where: short stacking energy: -68.696 Base-Backbone interact. energy: 0.703 local terms energy: -133.609045 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -307.847910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.847910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.847910 (E_RNA) where: Base-Base interactions energy: -182.690 where: short stacking energy: -64.370 Base-Backbone interact. energy: -0.383 local terms energy: -124.774430 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: 0.135 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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -194.216928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.216928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.216928 (E_RNA) where: Base-Base interactions energy: -72.378 where: short stacking energy: -58.297 Base-Backbone interact. energy: -0.783 local terms energy: -121.055008 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -765.949232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.949232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.949232 (E_RNA) where: Base-Base interactions energy: -515.304 where: short stacking energy: -220.038 Base-Backbone interact. energy: 1.584 local terms energy: -252.229522 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -719.906674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.906674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.906674 (E_RNA) where: Base-Base interactions energy: -474.204 where: short stacking energy: -216.344 Base-Backbone interact. energy: -0.333 local terms energy: -245.369516 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -76.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -701.560400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.560400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.560400 (E_RNA) where: Base-Base interactions energy: -471.997 where: short stacking energy: -205.827 Base-Backbone interact. energy: 0.295 local terms energy: -229.858258 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -600.719941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.719941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.719941 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -168.584 Base-Backbone interact. energy: -3.122 local terms energy: -215.689914 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -552.829782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829782 (E_RNA) where: Base-Base interactions energy: -357.145 where: short stacking energy: -152.311 Base-Backbone interact. energy: 1.020 local terms energy: -196.704812 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -507.823392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.823392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.823392 (E_RNA) where: Base-Base interactions energy: -319.214 where: short stacking energy: -140.370 Base-Backbone interact. energy: 0.070 local terms energy: -188.679772 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -37.767 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: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -384.125792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.125792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.125792 (E_RNA) where: Base-Base interactions energy: -210.129 where: short stacking energy: -119.383 Base-Backbone interact. energy: -0.656 local terms energy: -173.340454 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -29.185 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: 276 Temperature: 1.250000 Total energy: -226.141182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.141182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.141182 (E_RNA) where: Base-Base interactions energy: -90.755 where: short stacking energy: -50.098 Base-Backbone interact. energy: -1.212 local terms energy: -134.173670 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -333.188010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.188010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.188010 (E_RNA) where: Base-Base interactions energy: -181.418 where: short stacking energy: -89.597 Base-Backbone interact. energy: 1.273 local terms energy: -153.042956 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -195.681097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.681097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.681097 (E_RNA) where: Base-Base interactions energy: -66.199 where: short stacking energy: -39.446 Base-Backbone interact. energy: 0.377 local terms energy: -129.859201 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: 1.409 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -754.403756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.403756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.403756 (E_RNA) where: Base-Base interactions energy: -517.888 where: short stacking energy: -218.904 Base-Backbone interact. energy: -0.391 local terms energy: -236.124096 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -69.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -732.453197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.453197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.453197 (E_RNA) where: Base-Base interactions energy: -498.862 where: short stacking energy: -212.175 Base-Backbone interact. energy: 0.183 local terms energy: -233.773752 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -77.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -710.701280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.701280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.701280 (E_RNA) where: Base-Base interactions energy: -485.859 where: short stacking energy: -222.098 Base-Backbone interact. energy: 1.178 local terms energy: -226.020314 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -73.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -609.370113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.370113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.370113 (E_RNA) where: Base-Base interactions energy: -388.054 where: short stacking energy: -177.776 Base-Backbone interact. energy: -0.303 local terms energy: -221.012787 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -541.088487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.088487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.088487 (E_RNA) where: Base-Base interactions energy: -327.844 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.512 local terms energy: -212.731890 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -43.756 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -516.902894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.902894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.902894 (E_RNA) where: Base-Base interactions energy: -319.189 where: short stacking energy: -140.242 Base-Backbone interact. energy: 1.246 local terms energy: -198.960759 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -40.254 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -399.091897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.091897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.091897 (E_RNA) where: Base-Base interactions energy: -236.185 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.332 local terms energy: -162.574955 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -27.747 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -336.288128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.288128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.288128 (E_RNA) where: Base-Base interactions energy: -188.549 where: short stacking energy: -94.137 Base-Backbone interact. energy: -0.927 local terms energy: -146.812253 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -199.683374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.683374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.683374 (E_RNA) where: Base-Base interactions energy: -78.384 where: short stacking energy: -46.786 Base-Backbone interact. energy: -1.205 local terms energy: -120.094853 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: 11.700 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -185.162412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.162412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.162412 (E_RNA) where: Base-Base interactions energy: -64.363 where: short stacking energy: -32.758 Base-Backbone interact. energy: -0.651 local terms energy: -120.148543 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: 9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -740.964867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.964867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.964867 (E_RNA) where: Base-Base interactions energy: -497.064 where: short stacking energy: -208.184 Base-Backbone interact. energy: -1.998 local terms energy: -241.902796 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -742.018560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.018560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.018560 (E_RNA) where: Base-Base interactions energy: -494.584 where: short stacking energy: -215.494 Base-Backbone interact. energy: 0.614 local terms energy: -248.048602 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -78.037 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: 278 Temperature: 1.000000 Total energy: -628.022598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.022598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.022598 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -193.922 Base-Backbone interact. energy: -1.504 local terms energy: -201.308836 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -56.582 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -674.231210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.231210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.231210 (E_RNA) where: Base-Base interactions energy: -449.116 where: short stacking energy: -191.048 Base-Backbone interact. energy: -1.522 local terms energy: -223.593731 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -56.998 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -563.138071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.138071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138071 (E_RNA) where: Base-Base interactions energy: -346.498 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.547 local terms energy: -216.092940 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -45.904 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: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -511.191331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.191331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191331 (E_RNA) where: Base-Base interactions energy: -322.092 where: short stacking energy: -145.547 Base-Backbone interact. energy: -0.036 local terms energy: -189.062996 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -374.923204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.923204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.923204 (E_RNA) where: Base-Base interactions energy: -230.981 where: short stacking energy: -105.889 Base-Backbone interact. energy: 3.518 local terms energy: -147.459911 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -9.205 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -374.293195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.293195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.293195 (E_RNA) where: Base-Base interactions energy: -217.494 where: short stacking energy: -115.236 Base-Backbone interact. energy: -0.493 local terms energy: -156.306053 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -21.553 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -222.878448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.878448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.878448 (E_RNA) where: Base-Base interactions energy: -75.540 where: short stacking energy: -46.860 Base-Backbone interact. energy: -2.102 local terms energy: -145.236795 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -197.265783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.265783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.265783 (E_RNA) where: Base-Base interactions energy: -63.283 where: short stacking energy: -58.047 Base-Backbone interact. energy: 0.543 local terms energy: -134.526264 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -741.056128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.056128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.056128 (E_RNA) where: Base-Base interactions energy: -504.674 where: short stacking energy: -209.726 Base-Backbone interact. energy: -2.137 local terms energy: -234.245594 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -738.189011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.189011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.189011 (E_RNA) where: Base-Base interactions energy: -497.758 where: short stacking energy: -211.267 Base-Backbone interact. energy: -0.851 local terms energy: -239.580144 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -77.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -633.940580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.940580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.940580 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -186.264 Base-Backbone interact. energy: -0.913 local terms energy: -213.084312 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -663.781595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.781595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.781595 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -187.758 Base-Backbone interact. energy: -1.527 local terms energy: -222.236011 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -58.750 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: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -554.831816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.831816 (E_RNA) where: Base-Base interactions energy: -358.969 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.176 local terms energy: -195.686743 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -498.133174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.133174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.133174 (E_RNA) where: Base-Base interactions energy: -333.295 where: short stacking energy: -141.938 Base-Backbone interact. energy: 2.123 local terms energy: -166.961247 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -424.346770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.346770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.346770 (E_RNA) where: Base-Base interactions energy: -245.251 where: short stacking energy: -115.526 Base-Backbone interact. energy: -0.688 local terms energy: -178.407724 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -28.532 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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -315.456635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.456635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.456635 (E_RNA) where: Base-Base interactions energy: -182.186 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.866 local terms energy: -132.404084 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -17.844 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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -201.126371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.126371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126371 (E_RNA) where: Base-Base interactions energy: -68.029 where: short stacking energy: -64.211 Base-Backbone interact. energy: 0.853 local terms energy: -133.949723 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -206.652579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.652579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.652579 (E_RNA) where: Base-Base interactions energy: -67.726 where: short stacking energy: -56.240 Base-Backbone interact. energy: -1.410 local terms energy: -137.516103 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -739.836483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.836483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.836483 (E_RNA) where: Base-Base interactions energy: -501.273 where: short stacking energy: -218.630 Base-Backbone interact. energy: -1.435 local terms energy: -237.128840 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -712.417103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.417103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.417103 (E_RNA) where: Base-Base interactions energy: -478.163 where: short stacking energy: -192.316 Base-Backbone interact. energy: -2.436 local terms energy: -231.817476 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -691.399952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.399952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.399952 (E_RNA) where: Base-Base interactions energy: -473.401 where: short stacking energy: -201.482 Base-Backbone interact. energy: 0.831 local terms energy: -218.830064 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -617.264261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.264261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.264261 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -168.217 Base-Backbone interact. energy: 0.701 local terms energy: -217.686770 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -52.901 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -536.146379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.146379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.146379 (E_RNA) where: Base-Base interactions energy: -343.549 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.141 local terms energy: -192.456337 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -554.143516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.143516 (E_RNA) where: Base-Base interactions energy: -338.188 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.131 local terms energy: -215.825185 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -52.840 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -399.521060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.521060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.521060 (E_RNA) where: Base-Base interactions energy: -233.187 where: short stacking energy: -123.562 Base-Backbone interact. energy: -0.734 local terms energy: -165.599148 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -26.234 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -317.057382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.057382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.057382 (E_RNA) where: Base-Base interactions energy: -167.770 where: short stacking energy: -81.219 Base-Backbone interact. energy: 0.843 local terms energy: -150.130104 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -188.973554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.973554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.973554 (E_RNA) where: Base-Base interactions energy: -57.531 where: short stacking energy: -37.622 Base-Backbone interact. energy: 1.228 local terms energy: -132.670441 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -181.612377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.612377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.612377 (E_RNA) where: Base-Base interactions energy: -60.498 where: short stacking energy: -44.718 Base-Backbone interact. energy: -0.806 local terms energy: -120.308031 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: 6.100 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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -751.258136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.258136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.258136 (E_RNA) where: Base-Base interactions energy: -493.326 where: short stacking energy: -220.831 Base-Backbone interact. energy: -0.484 local terms energy: -257.448100 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -76.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -731.875407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.875407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.875407 (E_RNA) where: Base-Base interactions energy: -499.697 where: short stacking energy: -208.600 Base-Backbone interact. energy: -2.751 local terms energy: -229.427812 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -67.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -690.910625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.910625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.910625 (E_RNA) where: Base-Base interactions energy: -470.975 where: short stacking energy: -211.306 Base-Backbone interact. energy: -0.645 local terms energy: -219.290374 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -611.994502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.994502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.994502 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -175.169 Base-Backbone interact. energy: -0.463 local terms energy: -209.727757 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -508.633506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.633506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.633506 (E_RNA) where: Base-Base interactions energy: -332.227 where: short stacking energy: -138.429 Base-Backbone interact. energy: 1.734 local terms energy: -178.140709 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -34.803 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -488.242368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.242368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.242368 (E_RNA) where: Base-Base interactions energy: -302.670 where: short stacking energy: -159.877 Base-Backbone interact. energy: 0.948 local terms energy: -186.520534 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -405.603347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.603347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.603347 (E_RNA) where: Base-Base interactions energy: -240.832 where: short stacking energy: -113.606 Base-Backbone interact. energy: -1.741 local terms energy: -163.031033 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -24.362 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -366.698831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.698831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.698831 (E_RNA) where: Base-Base interactions energy: -221.841 where: short stacking energy: -108.759 Base-Backbone interact. energy: -0.780 local terms energy: -144.078112 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -217.047173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.047173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.047173 (E_RNA) where: Base-Base interactions energy: -86.922 where: short stacking energy: -63.382 Base-Backbone interact. energy: 1.538 local terms energy: -131.662340 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -6.851 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: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -218.453019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.453019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453019 (E_RNA) where: Base-Base interactions energy: -86.676 where: short stacking energy: -71.242 Base-Backbone interact. energy: -1.730 local terms energy: -130.046807 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -753.323002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.323002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.323002 (E_RNA) where: Base-Base interactions energy: -497.310 where: short stacking energy: -216.569 Base-Backbone interact. energy: -1.024 local terms energy: -254.988910 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -739.475387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.475387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.475387 (E_RNA) where: Base-Base interactions energy: -486.016 where: short stacking energy: -215.244 Base-Backbone interact. energy: -1.118 local terms energy: -252.340903 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -712.917267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.917267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.917267 (E_RNA) where: Base-Base interactions energy: -483.720 where: short stacking energy: -199.760 Base-Backbone interact. energy: -1.921 local terms energy: -227.275895 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -626.226117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.226117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.226117 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -166.130 Base-Backbone interact. energy: 0.871 local terms energy: -226.709216 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -539.243522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.243522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.243522 (E_RNA) where: Base-Base interactions energy: -336.764 where: short stacking energy: -152.320 Base-Backbone interact. energy: 0.147 local terms energy: -202.626392 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -45.454 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: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -490.934923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.934923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.934923 (E_RNA) where: Base-Base interactions energy: -321.849 where: short stacking energy: -122.448 Base-Backbone interact. energy: -1.449 local terms energy: -167.637087 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -26.842 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: 282 Temperature: 1.200000 Total energy: -411.775656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.775656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.775656 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.324 local terms energy: -174.717113 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -353.948183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.948183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.948183 (E_RNA) where: Base-Base interactions energy: -198.652 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.550 local terms energy: -154.745618 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -18.445 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: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -217.467010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.467010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.467010 (E_RNA) where: Base-Base interactions energy: -90.934 where: short stacking energy: -51.762 Base-Backbone interact. energy: 1.108 local terms energy: -127.641435 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -191.274279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.274279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.274279 (E_RNA) where: Base-Base interactions energy: -59.309 where: short stacking energy: -58.517 Base-Backbone interact. energy: 4.540 local terms energy: -136.505759 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -3.711 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: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -742.909178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.909178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.909178 (E_RNA) where: Base-Base interactions energy: -499.472 where: short stacking energy: -218.989 Base-Backbone interact. energy: 0.151 local terms energy: -243.588335 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -77.623 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -728.293394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.293394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.293394 (E_RNA) where: Base-Base interactions energy: -485.796 where: short stacking energy: -212.968 Base-Backbone interact. energy: -0.597 local terms energy: -241.900621 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -69.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -713.665760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.665760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.665760 (E_RNA) where: Base-Base interactions energy: -464.147 where: short stacking energy: -191.402 Base-Backbone interact. energy: -1.432 local terms energy: -248.086987 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -70.574 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -629.026292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.026292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.026292 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -191.494 Base-Backbone interact. energy: 1.156 local terms energy: -222.069552 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -551.837154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.837154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.837154 (E_RNA) where: Base-Base interactions energy: -354.682 where: short stacking energy: -155.072 Base-Backbone interact. energy: 0.461 local terms energy: -197.615785 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -44.782 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -454.297416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.297416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.297416 (E_RNA) where: Base-Base interactions energy: -268.810 where: short stacking energy: -112.676 Base-Backbone interact. energy: 0.975 local terms energy: -186.462883 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -29.594 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -424.846184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.846184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.846184 (E_RNA) where: Base-Base interactions energy: -270.997 where: short stacking energy: -118.077 Base-Backbone interact. energy: -2.292 local terms energy: -151.557568 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -369.231229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.231229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.231229 (E_RNA) where: Base-Base interactions energy: -204.687 where: short stacking energy: -103.754 Base-Backbone interact. energy: -0.262 local terms energy: -164.282417 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -210.236232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.236232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.236232 (E_RNA) where: Base-Base interactions energy: -71.470 where: short stacking energy: -43.032 Base-Backbone interact. energy: -0.977 local terms energy: -137.789267 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -203.029743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.029743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.029743 (E_RNA) where: Base-Base interactions energy: -63.698 where: short stacking energy: -58.944 Base-Backbone interact. energy: -3.437 local terms energy: -135.894639 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -1.795 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -762.353421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.353421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.353421 (E_RNA) where: Base-Base interactions energy: -504.477 where: short stacking energy: -221.278 Base-Backbone interact. energy: -2.195 local terms energy: -255.681744 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -77.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -745.026417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.026417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.026417 (E_RNA) where: Base-Base interactions energy: -499.290 where: short stacking energy: -201.810 Base-Backbone interact. energy: -1.185 local terms energy: -244.551549 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -628.730426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.730426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.730426 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -202.221 Base-Backbone interact. energy: -2.094 local terms energy: -208.239123 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -59.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -681.194715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.194715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.194715 (E_RNA) where: Base-Base interactions energy: -451.302 where: short stacking energy: -193.980 Base-Backbone interact. energy: 0.287 local terms energy: -230.179388 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -63.134 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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -544.102533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.102533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.102533 (E_RNA) where: Base-Base interactions energy: -348.824 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.784 local terms energy: -194.494507 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -41.959 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -479.033180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.033180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.033180 (E_RNA) where: Base-Base interactions energy: -287.578 where: short stacking energy: -120.934 Base-Backbone interact. energy: 1.033 local terms energy: -192.487797 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -452.618261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.618261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618261 (E_RNA) where: Base-Base interactions energy: -266.733 where: short stacking energy: -146.463 Base-Backbone interact. energy: -1.879 local terms energy: -184.006540 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -41.564 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: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -337.291361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.291361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.291361 (E_RNA) where: Base-Base interactions energy: -180.089 where: short stacking energy: -86.068 Base-Backbone interact. energy: 0.934 local terms energy: -158.136038 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -202.712166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.712166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.712166 (E_RNA) where: Base-Base interactions energy: -74.768 where: short stacking energy: -61.834 Base-Backbone interact. energy: -0.421 local terms energy: -127.522916 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -5.579 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -187.886945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.886945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.886945 (E_RNA) where: Base-Base interactions energy: -66.653 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.904 local terms energy: -120.329798 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -740.104710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.104710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.104710 (E_RNA) where: Base-Base interactions energy: -473.745 where: short stacking energy: -216.205 Base-Backbone interact. energy: -0.258 local terms energy: -266.102074 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -75.774 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -727.068238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.068238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.068238 (E_RNA) where: Base-Base interactions energy: -471.651 where: short stacking energy: -228.791 Base-Backbone interact. energy: -1.204 local terms energy: -254.212508 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -74.979 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -638.455124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.455124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.455124 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -184.241 Base-Backbone interact. energy: -0.161 local terms energy: -233.884873 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -59.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -698.695397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.695397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.695397 (E_RNA) where: Base-Base interactions energy: -467.992 where: short stacking energy: -187.364 Base-Backbone interact. energy: -2.542 local terms energy: -228.161698 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -52.256 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -527.502406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.502406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.502406 (E_RNA) where: Base-Base interactions energy: -331.191 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.336 local terms energy: -195.975321 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -41.445 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: 285 Temperature: 1.150000 Total energy: -500.487496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.487496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487496 (E_RNA) where: Base-Base interactions energy: -315.488 where: short stacking energy: -125.696 Base-Backbone interact. energy: -0.449 local terms energy: -184.550301 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -32.113 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: 285 Temperature: 1.200000 Total energy: -467.812463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.812463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.812463 (E_RNA) where: Base-Base interactions energy: -302.324 where: short stacking energy: -132.433 Base-Backbone interact. energy: -2.586 local terms energy: -162.902766 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -319.246530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.246530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.246530 (E_RNA) where: Base-Base interactions energy: -174.489 where: short stacking energy: -78.242 Base-Backbone interact. energy: -0.785 local terms energy: -143.972491 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -230.380060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.380060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.380060 (E_RNA) where: Base-Base interactions energy: -96.314 where: short stacking energy: -55.516 Base-Backbone interact. energy: -0.258 local terms energy: -133.807731 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: 0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -174.905672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.905672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.905672 (E_RNA) where: Base-Base interactions energy: -54.685 where: short stacking energy: -28.786 Base-Backbone interact. energy: -1.883 local terms energy: -118.337909 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: 12.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -736.359689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.359689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.359689 (E_RNA) where: Base-Base interactions energy: -497.422 where: short stacking energy: -209.104 Base-Backbone interact. energy: -2.930 local terms energy: -236.008293 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -65.138 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -712.113976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.113976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.113976 (E_RNA) where: Base-Base interactions energy: -480.907 where: short stacking energy: -200.320 Base-Backbone interact. energy: 2.458 local terms energy: -233.665008 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -63.689 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -708.215928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.215928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.215928 (E_RNA) where: Base-Base interactions energy: -481.246 where: short stacking energy: -200.030 Base-Backbone interact. energy: -1.043 local terms energy: -225.926626 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -65.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -603.967820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967820 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -181.672 Base-Backbone interact. energy: -0.054 local terms energy: -213.027378 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -59.245 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -552.539862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539862 (E_RNA) where: Base-Base interactions energy: -353.819 where: short stacking energy: -151.811 Base-Backbone interact. energy: -1.248 local terms energy: -197.472973 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -487.436773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.436773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.436773 (E_RNA) where: Base-Base interactions energy: -298.998 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.291 local terms energy: -188.148583 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -407.841344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.841344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.841344 (E_RNA) where: Base-Base interactions energy: -258.078 where: short stacking energy: -99.337 Base-Backbone interact. energy: -0.443 local terms energy: -149.320417 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -19.225 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -298.942383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.942383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.942383 (E_RNA) where: Base-Base interactions energy: -147.436 where: short stacking energy: -79.857 Base-Backbone interact. energy: -2.055 local terms energy: -149.451505 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -243.843118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.843118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.843118 (E_RNA) where: Base-Base interactions energy: -107.652 where: short stacking energy: -42.053 Base-Backbone interact. energy: -1.624 local terms energy: -134.567380 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -0.277 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: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -189.340000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.340000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.340000 (E_RNA) where: Base-Base interactions energy: -79.202 where: short stacking energy: -53.309 Base-Backbone interact. energy: -4.267 local terms energy: -105.871154 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: 7.493 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: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -734.255960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.255960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.255960 (E_RNA) where: Base-Base interactions energy: -483.104 where: short stacking energy: -207.620 Base-Backbone interact. energy: -1.734 local terms energy: -249.418466 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -70.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -728.750375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.750375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.750375 (E_RNA) where: Base-Base interactions energy: -492.497 where: short stacking energy: -204.557 Base-Backbone interact. energy: 0.189 local terms energy: -236.442506 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -707.446716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.446716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.446716 (E_RNA) where: Base-Base interactions energy: -480.649 where: short stacking energy: -220.926 Base-Backbone interact. energy: -0.813 local terms energy: -225.985285 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -73.586 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: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -614.928996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.928996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.928996 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -199.538 Base-Backbone interact. energy: -0.256 local terms energy: -216.435048 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -576.961586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961586 (E_RNA) where: Base-Base interactions energy: -373.502 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.688 local terms energy: -202.771268 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -44.483 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -531.060477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.060477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.060477 (E_RNA) where: Base-Base interactions energy: -326.473 where: short stacking energy: -136.933 Base-Backbone interact. energy: -0.962 local terms energy: -203.625056 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -398.652479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.652479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.652479 (E_RNA) where: Base-Base interactions energy: -220.532 where: short stacking energy: -105.321 Base-Backbone interact. energy: 0.071 local terms energy: -178.191092 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -310.286432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.286432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.286432 (E_RNA) where: Base-Base interactions energy: -139.489 where: short stacking energy: -83.075 Base-Backbone interact. energy: -1.035 local terms energy: -169.762830 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -219.696590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.696590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.696590 (E_RNA) where: Base-Base interactions energy: -89.186 where: short stacking energy: -64.505 Base-Backbone interact. energy: 2.415 local terms energy: -132.925489 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -185.471661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.471661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.471661 (E_RNA) where: Base-Base interactions energy: -63.385 where: short stacking energy: -49.399 Base-Backbone interact. energy: -1.195 local terms energy: -120.892026 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -752.072058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.072058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.072058 (E_RNA) where: Base-Base interactions energy: -511.134 where: short stacking energy: -216.207 Base-Backbone interact. energy: -1.110 local terms energy: -239.827961 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -729.856983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.856983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.856983 (E_RNA) where: Base-Base interactions energy: -493.296 where: short stacking energy: -212.110 Base-Backbone interact. energy: -0.614 local terms energy: -235.946920 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -66.797 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: 288 Temperature: 1.000000 Total energy: -682.868311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.868311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.868311 (E_RNA) where: Base-Base interactions energy: -464.219 where: short stacking energy: -191.946 Base-Backbone interact. energy: -1.595 local terms energy: -217.054555 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -617.692440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.692440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.692440 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -185.562 Base-Backbone interact. energy: -0.365 local terms energy: -222.999528 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -577.369189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.369189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369189 (E_RNA) where: Base-Base interactions energy: -383.674 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.916 local terms energy: -192.778677 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -52.072 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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -535.060607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.060607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.060607 (E_RNA) where: Base-Base interactions energy: -339.234 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.039 local terms energy: -195.787120 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -34.874 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -351.387564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.387564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.387564 (E_RNA) where: Base-Base interactions energy: -198.575 where: short stacking energy: -94.466 Base-Backbone interact. energy: 0.601 local terms energy: -153.413410 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -359.617431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.617431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.617431 (E_RNA) where: Base-Base interactions energy: -203.711 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.533 local terms energy: -155.373160 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -25.233 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -198.212359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.212359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.212359 (E_RNA) where: Base-Base interactions energy: -88.375 where: short stacking energy: -45.142 Base-Backbone interact. energy: 1.580 local terms energy: -111.417489 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: 3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -201.480562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.480562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.480562 (E_RNA) where: Base-Base interactions energy: -87.784 where: short stacking energy: -62.393 Base-Backbone interact. energy: 1.319 local terms energy: -115.015586 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: 11.552 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -751.806407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.806407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.806407 (E_RNA) where: Base-Base interactions energy: -508.976 where: short stacking energy: -210.242 Base-Backbone interact. energy: -0.074 local terms energy: -242.756441 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -721.705350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.705350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.705350 (E_RNA) where: Base-Base interactions energy: -489.626 where: short stacking energy: -212.374 Base-Backbone interact. energy: -1.684 local terms energy: -230.395563 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -675.893002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.893002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.893002 (E_RNA) where: Base-Base interactions energy: -445.542 where: short stacking energy: -191.245 Base-Backbone interact. energy: 0.834 local terms energy: -231.184100 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -67.373 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: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -613.896061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.896061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.896061 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -175.742 Base-Backbone interact. energy: -0.903 local terms energy: -209.993290 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -575.488680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.488680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488680 (E_RNA) where: Base-Base interactions energy: -368.853 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.793 local terms energy: -205.842408 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -565.965760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.965760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.965760 (E_RNA) where: Base-Base interactions energy: -370.783 where: short stacking energy: -163.192 Base-Backbone interact. energy: -1.213 local terms energy: -193.969639 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -381.532499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.532499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.532499 (E_RNA) where: Base-Base interactions energy: -215.945 where: short stacking energy: -109.372 Base-Backbone interact. energy: -0.603 local terms energy: -164.984755 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -22.655 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: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -348.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.124693 (E_RNA) where: Base-Base interactions energy: -194.339 where: short stacking energy: -88.530 Base-Backbone interact. energy: -0.987 local terms energy: -152.799473 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -10.494 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: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -201.221241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.221241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.221241 (E_RNA) where: Base-Base interactions energy: -71.190 where: short stacking energy: -48.684 Base-Backbone interact. energy: -1.299 local terms energy: -128.732018 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: 3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -210.579847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.579847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.579847 (E_RNA) where: Base-Base interactions energy: -86.347 where: short stacking energy: -58.888 Base-Backbone interact. energy: 0.515 local terms energy: -124.748584 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -770.644477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.644477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.644477 (E_RNA) where: Base-Base interactions energy: -513.822 where: short stacking energy: -217.342 Base-Backbone interact. energy: -0.469 local terms energy: -256.353811 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -74.335 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -726.102603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.102603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.102603 (E_RNA) where: Base-Base interactions energy: -505.378 where: short stacking energy: -215.509 Base-Backbone interact. energy: 0.892 local terms energy: -221.616066 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -70.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -697.890538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.890538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.890538 (E_RNA) where: Base-Base interactions energy: -461.661 where: short stacking energy: -180.691 Base-Backbone interact. energy: 0.380 local terms energy: -236.610121 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -64.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -620.486335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.486335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.486335 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -187.080 Base-Backbone interact. energy: 0.081 local terms energy: -221.521561 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -55.860 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -632.687937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.687937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.687937 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.125 local terms energy: -226.402137 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -543.065313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.065313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.065313 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.209 local terms energy: -177.261442 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -339.891853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.891853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.891853 (E_RNA) where: Base-Base interactions energy: -207.800 where: short stacking energy: -100.902 Base-Backbone interact. energy: -1.521 local terms energy: -130.571589 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -334.057706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.057706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.057706 (E_RNA) where: Base-Base interactions energy: -164.642 where: short stacking energy: -81.346 Base-Backbone interact. energy: -0.653 local terms energy: -168.763639 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -208.962020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.962020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.962020 (E_RNA) where: Base-Base interactions energy: -71.538 where: short stacking energy: -46.159 Base-Backbone interact. energy: -1.701 local terms energy: -135.723548 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -183.690771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.690771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.690771 (E_RNA) where: Base-Base interactions energy: -61.768 where: short stacking energy: -46.186 Base-Backbone interact. energy: -0.535 local terms energy: -121.388362 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: 7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -752.069161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.069161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.069161 (E_RNA) where: Base-Base interactions energy: -520.741 where: short stacking energy: -208.715 Base-Backbone interact. energy: 0.871 local terms energy: -232.199323 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -70.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -729.596204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.596204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.596204 (E_RNA) where: Base-Base interactions energy: -492.017 where: short stacking energy: -205.783 Base-Backbone interact. energy: -0.421 local terms energy: -237.158018 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -703.167297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.167297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.167297 (E_RNA) where: Base-Base interactions energy: -471.953 where: short stacking energy: -189.883 Base-Backbone interact. energy: 1.809 local terms energy: -233.023138 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -68.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -629.425492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.425492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.425492 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -186.226 Base-Backbone interact. energy: -1.062 local terms energy: -208.464278 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -589.351392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.351392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.351392 (E_RNA) where: Base-Base interactions energy: -364.656 where: short stacking energy: -194.810 Base-Backbone interact. energy: -0.079 local terms energy: -224.617220 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -560.995011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.995011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.995011 (E_RNA) where: Base-Base interactions energy: -373.371 where: short stacking energy: -158.543 Base-Backbone interact. energy: 0.248 local terms energy: -187.872330 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -325.714763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.714763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.714763 (E_RNA) where: Base-Base interactions energy: -189.742 where: short stacking energy: -95.210 Base-Backbone interact. energy: 2.404 local terms energy: -138.376742 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.994 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -304.649626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.649626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.649626 (E_RNA) where: Base-Base interactions energy: -150.856 where: short stacking energy: -77.119 Base-Backbone interact. energy: -1.285 local terms energy: -152.508369 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -6.313 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: 291 Temperature: 1.300000 Total energy: -219.422747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.422747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.422747 (E_RNA) where: Base-Base interactions energy: -97.992 where: short stacking energy: -43.596 Base-Backbone interact. energy: -0.170 local terms energy: -121.261220 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: 6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -192.204937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.204937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.204937 (E_RNA) where: Base-Base interactions energy: -72.128 where: short stacking energy: -54.092 Base-Backbone interact. energy: -0.695 local terms energy: -119.382419 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: 5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -753.918256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.918256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.918256 (E_RNA) where: Base-Base interactions energy: -512.484 where: short stacking energy: -193.780 Base-Backbone interact. energy: -0.387 local terms energy: -241.047560 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -726.499821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.499821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.499821 (E_RNA) where: Base-Base interactions energy: -492.374 where: short stacking energy: -202.693 Base-Backbone interact. energy: 0.299 local terms energy: -234.424384 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -704.299808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.299808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.299808 (E_RNA) where: Base-Base interactions energy: -472.005 where: short stacking energy: -214.654 Base-Backbone interact. energy: -1.218 local terms energy: -231.077247 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -73.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -637.545638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.545638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.545638 (E_RNA) where: Base-Base interactions energy: -413.451 where: short stacking energy: -197.237 Base-Backbone interact. energy: 0.769 local terms energy: -224.863448 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -575.015779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.015779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015779 (E_RNA) where: Base-Base interactions energy: -357.630 where: short stacking energy: -152.675 Base-Backbone interact. energy: 0.210 local terms energy: -217.595672 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -497.539241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.539241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.539241 (E_RNA) where: Base-Base interactions energy: -313.131 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.181 local terms energy: -184.226510 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -337.403672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.403672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.403672 (E_RNA) where: Base-Base interactions energy: -206.036 where: short stacking energy: -106.385 Base-Backbone interact. energy: -1.033 local terms energy: -130.334651 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -306.598926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.598926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.598926 (E_RNA) where: Base-Base interactions energy: -173.168 where: short stacking energy: -84.490 Base-Backbone interact. energy: 1.765 local terms energy: -135.195989 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -277.230779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.230779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.230779 (E_RNA) where: Base-Base interactions energy: -143.795 where: short stacking energy: -61.887 Base-Backbone interact. energy: 0.232 local terms energy: -133.668038 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -188.627126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.627126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.627126 (E_RNA) where: Base-Base interactions energy: -56.902 where: short stacking energy: -44.045 Base-Backbone interact. energy: 0.663 local terms energy: -132.388353 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -731.589753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.589753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.589753 (E_RNA) where: Base-Base interactions energy: -506.810 where: short stacking energy: -205.531 Base-Backbone interact. energy: -2.169 local terms energy: -222.610865 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -733.300275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.300275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.300275 (E_RNA) where: Base-Base interactions energy: -487.268 where: short stacking energy: -219.024 Base-Backbone interact. energy: -2.661 local terms energy: -243.370650 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -66.311 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: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -707.577989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.577989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.577989 (E_RNA) where: Base-Base interactions energy: -466.052 where: short stacking energy: -195.284 Base-Backbone interact. energy: -1.355 local terms energy: -240.171203 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -68.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -641.703648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.703648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.703648 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -191.636 Base-Backbone interact. energy: 0.870 local terms energy: -215.004740 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -63.802 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -599.952919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952919 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.619 local terms energy: -201.627206 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -56.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -471.704104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.704104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.704104 (E_RNA) where: Base-Base interactions energy: -291.651 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.576 local terms energy: -179.476827 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -389.537188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.537188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.537188 (E_RNA) where: Base-Base interactions energy: -230.382 where: short stacking energy: -116.414 Base-Backbone interact. energy: -0.299 local terms energy: -158.856705 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -304.787982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.787982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.787982 (E_RNA) where: Base-Base interactions energy: -144.449 where: short stacking energy: -75.668 Base-Backbone interact. energy: -0.203 local terms energy: -160.136333 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -282.330026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.330026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.330026 (E_RNA) where: Base-Base interactions energy: -138.718 where: short stacking energy: -64.269 Base-Backbone interact. energy: -1.865 local terms energy: -141.746234 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -189.418580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.418580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.418580 (E_RNA) where: Base-Base interactions energy: -53.284 where: short stacking energy: -48.969 Base-Backbone interact. energy: 0.962 local terms energy: -137.097219 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: 8.167 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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -734.776468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.776468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.776468 (E_RNA) where: Base-Base interactions energy: -502.284 where: short stacking energy: -220.441 Base-Backbone interact. energy: -2.043 local terms energy: -230.448957 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -718.029405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.029405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.029405 (E_RNA) where: Base-Base interactions energy: -474.804 where: short stacking energy: -198.034 Base-Backbone interact. energy: -1.350 local terms energy: -241.875066 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -706.187060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.187060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.187060 (E_RNA) where: Base-Base interactions energy: -472.965 where: short stacking energy: -213.682 Base-Backbone interact. energy: -0.522 local terms energy: -232.700137 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -74.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -643.015944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.015944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.015944 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -194.849 Base-Backbone interact. energy: 0.326 local terms energy: -230.026900 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -567.027403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.027403 (E_RNA) where: Base-Base interactions energy: -371.871 where: short stacking energy: -149.131 Base-Backbone interact. energy: 0.928 local terms energy: -196.084681 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -488.479788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.479788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.479788 (E_RNA) where: Base-Base interactions energy: -302.562 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.054 local terms energy: -185.864071 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -327.746313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.746313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.746313 (E_RNA) where: Base-Base interactions energy: -181.284 where: short stacking energy: -99.318 Base-Backbone interact. energy: -0.095 local terms energy: -146.367377 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -324.477785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.477785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.477785 (E_RNA) where: Base-Base interactions energy: -160.808 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.236 local terms energy: -163.433959 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -252.656085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.656085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.656085 (E_RNA) where: Base-Base interactions energy: -109.680 where: short stacking energy: -58.739 Base-Backbone interact. energy: -0.331 local terms energy: -142.644453 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: 2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -209.280632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.280632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.280632 (E_RNA) where: Base-Base interactions energy: -71.328 where: short stacking energy: -51.615 Base-Backbone interact. energy: -0.823 local terms energy: -137.130293 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: 8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -782.220807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.220807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.220807 (E_RNA) where: Base-Base interactions energy: -528.302 where: short stacking energy: -226.951 Base-Backbone interact. energy: -0.994 local terms energy: -252.925516 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -69.128 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -716.589740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.589740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.589740 (E_RNA) where: Base-Base interactions energy: -479.403 where: short stacking energy: -210.472 Base-Backbone interact. energy: -1.116 local terms energy: -236.070972 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -71.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -719.391177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.391177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.391177 (E_RNA) where: Base-Base interactions energy: -495.768 where: short stacking energy: -196.722 Base-Backbone interact. energy: 0.593 local terms energy: -224.215724 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -637.839708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.839708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.839708 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -179.756 Base-Backbone interact. energy: -1.133 local terms energy: -213.851917 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -47.965 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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -552.267646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267646 (E_RNA) where: Base-Base interactions energy: -355.197 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.358 local terms energy: -196.712289 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -48.947 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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -470.907286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.907286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.907286 (E_RNA) where: Base-Base interactions energy: -289.982 where: short stacking energy: -134.820 Base-Backbone interact. energy: -0.304 local terms energy: -180.621482 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -29.395 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -387.175406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.175406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.175406 (E_RNA) where: Base-Base interactions energy: -206.654 where: short stacking energy: -134.091 Base-Backbone interact. energy: -0.613 local terms energy: -179.908983 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -372.305204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.305204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.305204 (E_RNA) where: Base-Base interactions energy: -207.313 where: short stacking energy: -108.266 Base-Backbone interact. energy: -0.727 local terms energy: -164.264714 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -197.218829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.218829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.218829 (E_RNA) where: Base-Base interactions energy: -66.117 where: short stacking energy: -53.452 Base-Backbone interact. energy: 3.959 local terms energy: -135.061382 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: 6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -184.883243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.883243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.883243 (E_RNA) where: Base-Base interactions energy: -53.733 where: short stacking energy: -38.907 Base-Backbone interact. energy: 1.260 local terms energy: -132.411022 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: 2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -749.388760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.388760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.388760 (E_RNA) where: Base-Base interactions energy: -497.726 where: short stacking energy: -220.889 Base-Backbone interact. energy: -1.127 local terms energy: -250.535361 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -71.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -734.701314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.701314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.701314 (E_RNA) where: Base-Base interactions energy: -487.021 where: short stacking energy: -212.115 Base-Backbone interact. energy: -1.077 local terms energy: -246.603416 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -76.679 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: 296 Temperature: 1.000000 Total energy: -704.916069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.916069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.916069 (E_RNA) where: Base-Base interactions energy: -468.263 where: short stacking energy: -197.341 Base-Backbone interact. energy: -0.901 local terms energy: -235.752960 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -649.672923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.672923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.672923 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -193.207 Base-Backbone interact. energy: -0.205 local terms energy: -226.607389 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -565.191321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.191321 (E_RNA) where: Base-Base interactions energy: -359.789 where: short stacking energy: -165.371 Base-Backbone interact. energy: -1.487 local terms energy: -203.916106 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -467.916524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.916524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.916524 (E_RNA) where: Base-Base interactions energy: -286.301 where: short stacking energy: -119.695 Base-Backbone interact. energy: -0.408 local terms energy: -181.207831 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -340.499062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.499062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.499062 (E_RNA) where: Base-Base interactions energy: -194.082 where: short stacking energy: -95.876 Base-Backbone interact. energy: -0.708 local terms energy: -145.708773 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -347.891628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.891628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.891628 (E_RNA) where: Base-Base interactions energy: -191.340 where: short stacking energy: -90.747 Base-Backbone interact. energy: -0.899 local terms energy: -155.652752 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -256.062668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.062668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.062668 (E_RNA) where: Base-Base interactions energy: -118.030 where: short stacking energy: -60.972 Base-Backbone interact. energy: -2.313 local terms energy: -135.719702 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: 4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -197.755202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.755202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.755202 (E_RNA) where: Base-Base interactions energy: -75.776 where: short stacking energy: -55.473 Base-Backbone interact. energy: 0.586 local terms energy: -122.566078 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -742.470375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.470375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.470375 (E_RNA) where: Base-Base interactions energy: -491.173 where: short stacking energy: -211.566 Base-Backbone interact. energy: -1.771 local terms energy: -249.526843 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -70.218 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: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -742.213754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.213754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.213754 (E_RNA) where: Base-Base interactions energy: -483.117 where: short stacking energy: -222.128 Base-Backbone interact. energy: -0.504 local terms energy: -258.592592 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -75.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -716.592006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.592006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.592006 (E_RNA) where: Base-Base interactions energy: -488.564 where: short stacking energy: -203.663 Base-Backbone interact. energy: -1.696 local terms energy: -226.331732 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -640.892267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.892267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.892267 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -192.753 Base-Backbone interact. energy: -0.643 local terms energy: -208.791365 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -52.048 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -576.326301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326301 (E_RNA) where: Base-Base interactions energy: -372.567 where: short stacking energy: -143.426 Base-Backbone interact. energy: 1.162 local terms energy: -204.921610 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -479.924588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.924588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.924588 (E_RNA) where: Base-Base interactions energy: -313.621 where: short stacking energy: -145.267 Base-Backbone interact. energy: 1.059 local terms energy: -167.362962 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -15.274 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -346.724582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.724582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.724582 (E_RNA) where: Base-Base interactions energy: -177.835 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.487 local terms energy: -168.402125 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -368.144663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.144663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.144663 (E_RNA) where: Base-Base interactions energy: -209.412 where: short stacking energy: -104.700 Base-Backbone interact. energy: 0.804 local terms energy: -159.537143 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -263.001470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.001470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.001470 (E_RNA) where: Base-Base interactions energy: -125.371 where: short stacking energy: -83.556 Base-Backbone interact. energy: -0.680 local terms energy: -136.949641 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -190.123716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.123716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.123716 (E_RNA) where: Base-Base interactions energy: -62.156 where: short stacking energy: -39.456 Base-Backbone interact. energy: 0.598 local terms energy: -128.565709 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -20.913 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: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -735.929871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.929871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.929871 (E_RNA) where: Base-Base interactions energy: -475.760 where: short stacking energy: -217.482 Base-Backbone interact. energy: -1.637 local terms energy: -258.533241 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -75.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -713.661779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.661779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.661779 (E_RNA) where: Base-Base interactions energy: -478.589 where: short stacking energy: -190.727 Base-Backbone interact. energy: -1.722 local terms energy: -233.351144 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -65.443 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -700.354536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.354536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.354536 (E_RNA) where: Base-Base interactions energy: -455.479 where: short stacking energy: -195.946 Base-Backbone interact. energy: -1.699 local terms energy: -243.175939 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -64.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -643.276415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.276415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.276415 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -190.317 Base-Backbone interact. energy: -0.671 local terms energy: -216.043034 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -588.736056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.736056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736056 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.426 local terms energy: -203.682467 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -484.649212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.649212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.649212 (E_RNA) where: Base-Base interactions energy: -306.114 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.882 local terms energy: -177.653679 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -377.766731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.766731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.766731 (E_RNA) where: Base-Base interactions energy: -219.912 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.377 local terms energy: -157.477234 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.167 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -320.158455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.158455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.158455 (E_RNA) where: Base-Base interactions energy: -154.703 where: short stacking energy: -95.654 Base-Backbone interact. energy: -0.151 local terms energy: -165.305071 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -17.969 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: 298 Temperature: 1.300000 Total energy: -258.648954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.648954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.648954 (E_RNA) where: Base-Base interactions energy: -117.816 where: short stacking energy: -59.071 Base-Backbone interact. energy: -0.007 local terms energy: -140.825290 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -6.789 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -226.456733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.456733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.456733 (E_RNA) where: Base-Base interactions energy: -104.381 where: short stacking energy: -46.916 Base-Backbone interact. energy: -0.811 local terms energy: -121.265528 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: 2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -732.766124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.766124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.766124 (E_RNA) where: Base-Base interactions energy: -491.257 where: short stacking energy: -214.028 Base-Backbone interact. energy: -1.743 local terms energy: -239.765999 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -71.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -724.744529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.744529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.744529 (E_RNA) where: Base-Base interactions energy: -491.413 where: short stacking energy: -201.088 Base-Backbone interact. energy: 0.276 local terms energy: -233.608203 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -696.689655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.689655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.689655 (E_RNA) where: Base-Base interactions energy: -457.430 where: short stacking energy: -200.126 Base-Backbone interact. energy: 0.051 local terms energy: -239.310082 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -657.299680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.299680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.299680 (E_RNA) where: Base-Base interactions energy: -460.407 where: short stacking energy: -184.956 Base-Backbone interact. energy: -2.520 local terms energy: -194.373061 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -539.058375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058375 (E_RNA) where: Base-Base interactions energy: -351.070 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.283 local terms energy: -187.704990 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -508.657924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.657924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.657924 (E_RNA) where: Base-Base interactions energy: -308.676 where: short stacking energy: -144.570 Base-Backbone interact. energy: -1.335 local terms energy: -198.647105 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -334.572681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.572681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.572681 (E_RNA) where: Base-Base interactions energy: -186.884 where: short stacking energy: -95.576 Base-Backbone interact. energy: 2.373 local terms energy: -150.061755 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -311.145413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.145413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.145413 (E_RNA) where: Base-Base interactions energy: -152.803 where: short stacking energy: -76.797 Base-Backbone interact. energy: -0.493 local terms energy: -157.849795 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -26.220 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -213.175009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.175009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.175009 (E_RNA) where: Base-Base interactions energy: -82.743 where: short stacking energy: -65.054 Base-Backbone interact. energy: 3.768 local terms energy: -134.200115 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -182.346109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.346109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.346109 (E_RNA) where: Base-Base interactions energy: -62.663 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.782 local terms energy: -118.901130 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: 5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -743.158039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.158039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.158039 (E_RNA) where: Base-Base interactions energy: -491.584 where: short stacking energy: -216.452 Base-Backbone interact. energy: -1.427 local terms energy: -250.147124 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -75.454 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -714.631929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.631929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.631929 (E_RNA) where: Base-Base interactions energy: -492.277 where: short stacking energy: -210.363 Base-Backbone interact. energy: 0.183 local terms energy: -222.538821 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -678.738294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.738294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.738294 (E_RNA) where: Base-Base interactions energy: -452.026 where: short stacking energy: -192.506 Base-Backbone interact. energy: -0.237 local terms energy: -226.475852 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -55.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -691.126556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.126556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.126556 (E_RNA) where: Base-Base interactions energy: -466.202 where: short stacking energy: -201.855 Base-Backbone interact. energy: 0.146 local terms energy: -225.070316 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -568.079595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.079595 (E_RNA) where: Base-Base interactions energy: -381.593 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.412 local terms energy: -186.074535 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -522.873954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.873954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.873954 (E_RNA) where: Base-Base interactions energy: -331.510 where: short stacking energy: -143.372 Base-Backbone interact. energy: -0.361 local terms energy: -191.003362 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -318.914853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.914853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.914853 (E_RNA) where: Base-Base interactions energy: -182.700 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.774 local terms energy: -135.441767 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -277.183782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.183782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.183782 (E_RNA) where: Base-Base interactions energy: -140.765 where: short stacking energy: -74.862 Base-Backbone interact. energy: 1.226 local terms energy: -137.644958 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -205.489030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.489030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.489030 (E_RNA) where: Base-Base interactions energy: -67.148 where: short stacking energy: -51.949 Base-Backbone interact. energy: -0.817 local terms energy: -137.523643 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: 2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -197.564711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.564711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.564711 (E_RNA) where: Base-Base interactions energy: -80.372 where: short stacking energy: -47.333 Base-Backbone interact. energy: -2.066 local terms energy: -115.126184 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: 3.979 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: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -732.225687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.225687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.225687 (E_RNA) where: Base-Base interactions energy: -476.317 where: short stacking energy: -200.685 Base-Backbone interact. energy: -0.990 local terms energy: -254.918937 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -72.063 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -730.893154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.893154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.893154 (E_RNA) where: Base-Base interactions energy: -499.542 where: short stacking energy: -206.345 Base-Backbone interact. energy: -1.562 local terms energy: -229.789656 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -693.044423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.044423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.044423 (E_RNA) where: Base-Base interactions energy: -451.734 where: short stacking energy: -194.713 Base-Backbone interact. energy: -1.682 local terms energy: -239.629328 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -676.340583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.340583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.340583 (E_RNA) where: Base-Base interactions energy: -459.069 where: short stacking energy: -190.821 Base-Backbone interact. energy: -0.208 local terms energy: -217.064171 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -549.675138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.675138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.675138 (E_RNA) where: Base-Base interactions energy: -345.726 where: short stacking energy: -159.743 Base-Backbone interact. energy: 2.051 local terms energy: -206.000212 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -48.008 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -534.378690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.378690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378690 (E_RNA) where: Base-Base interactions energy: -332.198 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.514 local terms energy: -201.666596 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -351.606458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.606458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.606458 (E_RNA) where: Base-Base interactions energy: -167.816 where: short stacking energy: -85.679 Base-Backbone interact. energy: -1.339 local terms energy: -182.451415 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -219.799961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.799961 (E_RNA) where: Base-Base interactions energy: -90.921 where: short stacking energy: -75.660 Base-Backbone interact. energy: 3.206 local terms energy: -132.084683 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: 0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -217.213575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.213575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.213575 (E_RNA) where: Base-Base interactions energy: -91.678 where: short stacking energy: -39.613 Base-Backbone interact. energy: 2.534 local terms energy: -128.069533 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: 6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -195.023101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.023101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.023101 (E_RNA) where: Base-Base interactions energy: -87.018 where: short stacking energy: -57.198 Base-Backbone interact. energy: -2.090 local terms energy: -105.915943 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: 6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -743.496697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.496697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.496697 (E_RNA) where: Base-Base interactions energy: -496.267 where: short stacking energy: -206.052 Base-Backbone interact. energy: -1.092 local terms energy: -246.138263 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -67.098 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -706.638457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.638457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.638457 (E_RNA) where: Base-Base interactions energy: -475.726 where: short stacking energy: -204.815 Base-Backbone interact. energy: 0.249 local terms energy: -231.161494 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -67.485 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -684.202685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.202685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.202685 (E_RNA) where: Base-Base interactions energy: -462.192 where: short stacking energy: -183.003 Base-Backbone interact. energy: -0.487 local terms energy: -221.524071 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -32.807 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: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -707.063342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.063342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.063342 (E_RNA) where: Base-Base interactions energy: -480.216 where: short stacking energy: -181.907 Base-Backbone interact. energy: 0.063 local terms energy: -226.910943 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -59.594 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -589.126430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.126430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126430 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -158.731 Base-Backbone interact. energy: -1.142 local terms energy: -194.205551 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -505.630311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.630311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.630311 (E_RNA) where: Base-Base interactions energy: -296.512 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.365 local terms energy: -208.753221 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -48.353 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: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -299.735640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.735640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.735640 (E_RNA) where: Base-Base interactions energy: -127.907 where: short stacking energy: -67.642 Base-Backbone interact. energy: 0.933 local terms energy: -172.761013 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -9.807 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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -335.530632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.530632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.530632 (E_RNA) where: Base-Base interactions energy: -185.015 where: short stacking energy: -90.471 Base-Backbone interact. energy: -1.465 local terms energy: -149.050682 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -219.152925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.152925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.152925 (E_RNA) where: Base-Base interactions energy: -81.615 where: short stacking energy: -60.526 Base-Backbone interact. energy: -0.178 local terms energy: -137.359937 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -199.560373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.560373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.560373 (E_RNA) where: Base-Base interactions energy: -78.025 where: short stacking energy: -39.328 Base-Backbone interact. energy: -0.849 local terms energy: -120.686962 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: 18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -738.261931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.261931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.261931 (E_RNA) where: Base-Base interactions energy: -504.197 where: short stacking energy: -206.352 Base-Backbone interact. energy: -0.266 local terms energy: -233.799111 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -64.305 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -721.051651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.051651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.051651 (E_RNA) where: Base-Base interactions energy: -474.577 where: short stacking energy: -203.104 Base-Backbone interact. energy: -1.210 local terms energy: -245.264120 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -682.876486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.876486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.876486 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -192.316 Base-Backbone interact. energy: -0.735 local terms energy: -241.938594 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -64.396 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: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -686.968434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.968434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.968434 (E_RNA) where: Base-Base interactions energy: -467.761 where: short stacking energy: -197.547 Base-Backbone interact. energy: -0.257 local terms energy: -218.950343 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -610.172524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.172524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172524 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.754 local terms energy: -192.316233 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -493.891213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.891213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.891213 (E_RNA) where: Base-Base interactions energy: -302.370 where: short stacking energy: -135.228 Base-Backbone interact. energy: -1.026 local terms energy: -190.494738 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -268.345498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.345498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.345498 (E_RNA) where: Base-Base interactions energy: -115.634 where: short stacking energy: -76.093 Base-Backbone interact. energy: 0.417 local terms energy: -153.128601 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -321.155582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.155582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.155582 (E_RNA) where: Base-Base interactions energy: -157.955 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.388 local terms energy: -162.812166 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -11.220 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -203.905678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.905678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.905678 (E_RNA) where: Base-Base interactions energy: -73.817 where: short stacking energy: -64.237 Base-Backbone interact. energy: -0.974 local terms energy: -129.114993 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -215.734973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.734973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.734973 (E_RNA) where: Base-Base interactions energy: -98.879 where: short stacking energy: -84.639 Base-Backbone interact. energy: 1.992 local terms energy: -118.847979 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -12.730 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -739.066742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.066742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.066742 (E_RNA) where: Base-Base interactions energy: -500.724 where: short stacking energy: -195.356 Base-Backbone interact. energy: -0.717 local terms energy: -237.625768 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -727.775840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.775840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.775840 (E_RNA) where: Base-Base interactions energy: -485.111 where: short stacking energy: -210.917 Base-Backbone interact. energy: -0.601 local terms energy: -242.063872 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -69.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -673.870670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.870670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.870670 (E_RNA) where: Base-Base interactions energy: -454.112 where: short stacking energy: -192.817 Base-Backbone interact. energy: -1.300 local terms energy: -218.459079 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -54.353 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: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -682.138154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.138154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.138154 (E_RNA) where: Base-Base interactions energy: -461.346 where: short stacking energy: -195.249 Base-Backbone interact. energy: -1.449 local terms energy: -219.342967 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -584.726371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.726371 (E_RNA) where: Base-Base interactions energy: -376.667 where: short stacking energy: -171.097 Base-Backbone interact. energy: 0.073 local terms energy: -208.132020 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -513.129166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.129166 (E_RNA) where: Base-Base interactions energy: -325.618 where: short stacking energy: -156.862 Base-Backbone interact. energy: 1.071 local terms energy: -188.582433 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -349.605301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.605301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.605301 (E_RNA) where: Base-Base interactions energy: -188.103 where: short stacking energy: -101.766 Base-Backbone interact. energy: -0.189 local terms energy: -161.313952 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -205.923926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.923926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.923926 (E_RNA) where: Base-Base interactions energy: -66.400 where: short stacking energy: -55.839 Base-Backbone interact. energy: -2.373 local terms energy: -137.150972 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -196.527898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.527898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.527898 (E_RNA) where: Base-Base interactions energy: -63.868 where: short stacking energy: -44.437 Base-Backbone interact. energy: -1.138 local terms energy: -131.521890 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: 6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -181.278315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.278315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.278315 (E_RNA) where: Base-Base interactions energy: -61.063 where: short stacking energy: -38.403 Base-Backbone interact. energy: -0.641 local terms energy: -119.574713 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: 6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -749.825746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.825746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.825746 (E_RNA) where: Base-Base interactions energy: -505.449 where: short stacking energy: -216.114 Base-Backbone interact. energy: 0.844 local terms energy: -245.220774 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -68.332 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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -711.903567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.903567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.903567 (E_RNA) where: Base-Base interactions energy: -469.940 where: short stacking energy: -207.945 Base-Backbone interact. energy: -2.280 local terms energy: -239.683710 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -67.264 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -660.533926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.533926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.533926 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -195.501 Base-Backbone interact. energy: -0.939 local terms energy: -213.711123 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -56.840 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: 305 Temperature: 1.050000 Total energy: -688.736661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.736661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.736661 (E_RNA) where: Base-Base interactions energy: -459.450 where: short stacking energy: -190.293 Base-Backbone interact. energy: -1.767 local terms energy: -227.520216 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -578.560541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.560541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560541 (E_RNA) where: Base-Base interactions energy: -382.186 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.536 local terms energy: -195.839266 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -516.616830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.616830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.616830 (E_RNA) where: Base-Base interactions energy: -327.785 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.250 local terms energy: -188.581670 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -349.182384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.182384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.182384 (E_RNA) where: Base-Base interactions energy: -186.778 where: short stacking energy: -92.171 Base-Backbone interact. energy: -0.545 local terms energy: -161.858905 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -215.724806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.724806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.724806 (E_RNA) where: Base-Base interactions energy: -80.228 where: short stacking energy: -68.098 Base-Backbone interact. energy: 0.641 local terms energy: -136.137808 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -208.449807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.449807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.449807 (E_RNA) where: Base-Base interactions energy: -67.811 where: short stacking energy: -61.457 Base-Backbone interact. energy: 1.091 local terms energy: -141.729695 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -182.943313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.943313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.943313 (E_RNA) where: Base-Base interactions energy: -47.678 where: short stacking energy: -33.187 Base-Backbone interact. energy: 0.040 local terms energy: -135.305522 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: 9.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -713.374835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.374835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.374835 (E_RNA) where: Base-Base interactions energy: -470.635 where: short stacking energy: -209.704 Base-Backbone interact. energy: 0.043 local terms energy: -242.782860 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -64.517 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -716.746068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.746068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.746068 (E_RNA) where: Base-Base interactions energy: -497.750 where: short stacking energy: -209.438 Base-Backbone interact. energy: -0.584 local terms energy: -218.411659 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -713.304263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.304263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.304263 (E_RNA) where: Base-Base interactions energy: -475.451 where: short stacking energy: -202.117 Base-Backbone interact. energy: -1.103 local terms energy: -236.749486 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -63.628 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -642.554563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.554563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.554563 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -181.882 Base-Backbone interact. energy: -1.068 local terms energy: -211.926485 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -558.939164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939164 (E_RNA) where: Base-Base interactions energy: -361.049 where: short stacking energy: -143.726 Base-Backbone interact. energy: -1.465 local terms energy: -196.424989 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -47.168 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -487.050161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.050161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.050161 (E_RNA) where: Base-Base interactions energy: -300.869 where: short stacking energy: -134.911 Base-Backbone interact. energy: 2.839 local terms energy: -189.020517 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -33.529 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -383.391264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.391264 (E_RNA) where: Base-Base interactions energy: -200.887 where: short stacking energy: -107.643 Base-Backbone interact. energy: 1.788 local terms energy: -184.292546 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -226.968263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.968263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.968263 (E_RNA) where: Base-Base interactions energy: -84.556 where: short stacking energy: -63.499 Base-Backbone interact. energy: -0.420 local terms energy: -141.992047 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -207.546653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.546653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.546653 (E_RNA) where: Base-Base interactions energy: -80.680 where: short stacking energy: -60.967 Base-Backbone interact. energy: -1.359 local terms energy: -125.507269 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -22.304 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -194.784460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.784460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.784460 (E_RNA) where: Base-Base interactions energy: -46.565 where: short stacking energy: -40.412 Base-Backbone interact. energy: -1.254 local terms energy: -146.965454 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: 4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -720.180418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.180418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.180418 (E_RNA) where: Base-Base interactions energy: -477.515 where: short stacking energy: -212.293 Base-Backbone interact. energy: -2.427 local terms energy: -240.238484 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -71.207 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -763.175245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.175245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.175245 (E_RNA) where: Base-Base interactions energy: -520.198 where: short stacking energy: -224.385 Base-Backbone interact. energy: -0.093 local terms energy: -242.884074 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -69.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -748.387801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.387801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.387801 (E_RNA) where: Base-Base interactions energy: -503.109 where: short stacking energy: -219.291 Base-Backbone interact. energy: -1.335 local terms energy: -243.944059 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -609.339464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.339464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.339464 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.672 local terms energy: -204.029984 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -45.389 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: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -585.424721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.424721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.424721 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -150.884 Base-Backbone interact. energy: -1.382 local terms energy: -191.933054 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -41.360 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -468.285819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.285819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.285819 (E_RNA) where: Base-Base interactions energy: -291.446 where: short stacking energy: -137.952 Base-Backbone interact. energy: -0.449 local terms energy: -176.391131 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -377.137466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.137466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.137466 (E_RNA) where: Base-Base interactions energy: -200.278 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.606 local terms energy: -176.253957 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -20.275 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -201.839472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.839472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.839472 (E_RNA) where: Base-Base interactions energy: -92.054 where: short stacking energy: -62.778 Base-Backbone interact. energy: 0.543 local terms energy: -110.328646 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: 4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -208.332641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.332641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.332641 (E_RNA) where: Base-Base interactions energy: -93.096 where: short stacking energy: -57.464 Base-Backbone interact. energy: 0.821 local terms energy: -116.057290 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: 14.471 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -181.784434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.784434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.784434 (E_RNA) where: Base-Base interactions energy: -47.170 where: short stacking energy: -43.385 Base-Backbone interact. energy: 1.811 local terms energy: -136.425246 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: 8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -750.350119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.350119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.350119 (E_RNA) where: Base-Base interactions energy: -513.258 where: short stacking energy: -216.154 Base-Backbone interact. energy: -0.978 local terms energy: -236.114362 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -61.272 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -731.781710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.781710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.781710 (E_RNA) where: Base-Base interactions energy: -502.879 where: short stacking energy: -216.716 Base-Backbone interact. energy: 1.900 local terms energy: -230.802643 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -73.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -716.004566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.004566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.004566 (E_RNA) where: Base-Base interactions energy: -485.910 where: short stacking energy: -208.289 Base-Backbone interact. energy: -0.590 local terms energy: -229.504771 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -637.562013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.562013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.562013 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.768 local terms energy: -208.071012 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -582.439643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439643 (E_RNA) where: Base-Base interactions energy: -388.549 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.952 local terms energy: -192.938109 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -463.815397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.815397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.815397 (E_RNA) where: Base-Base interactions energy: -279.175 where: short stacking energy: -136.089 Base-Backbone interact. energy: -1.030 local terms energy: -183.609578 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -374.166548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.166548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.166548 (E_RNA) where: Base-Base interactions energy: -202.335 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.479 local terms energy: -171.352988 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -22.469 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -245.425538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.425538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.425538 (E_RNA) where: Base-Base interactions energy: -112.933 where: short stacking energy: -62.037 Base-Backbone interact. energy: 0.826 local terms energy: -133.318257 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: 1.138 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: 308 Temperature: 1.300000 Total energy: -194.921434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.921434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.921434 (E_RNA) where: Base-Base interactions energy: -80.676 where: short stacking energy: -65.670 Base-Backbone interact. energy: 0.214 local terms energy: -114.459582 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: 5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -191.166799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.166799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.166799 (E_RNA) where: Base-Base interactions energy: -67.689 where: short stacking energy: -55.369 Base-Backbone interact. energy: 2.909 local terms energy: -126.386295 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: 3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -767.044039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.044039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.044039 (E_RNA) where: Base-Base interactions energy: -522.500 where: short stacking energy: -216.961 Base-Backbone interact. energy: -2.165 local terms energy: -242.378613 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -71.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -711.897593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.897593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.897593 (E_RNA) where: Base-Base interactions energy: -479.995 where: short stacking energy: -200.991 Base-Backbone interact. energy: -0.965 local terms energy: -230.938171 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -66.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -687.422747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.422747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.422747 (E_RNA) where: Base-Base interactions energy: -464.941 where: short stacking energy: -187.236 Base-Backbone interact. energy: -1.717 local terms energy: -220.763868 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -631.029461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.029461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.029461 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -181.805 Base-Backbone interact. energy: -0.853 local terms energy: -218.469076 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -588.514941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514941 (E_RNA) where: Base-Base interactions energy: -372.893 where: short stacking energy: -156.446 Base-Backbone interact. energy: 0.436 local terms energy: -216.058344 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -515.714527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.714527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.714527 (E_RNA) where: Base-Base interactions energy: -331.777 where: short stacking energy: -151.965 Base-Backbone interact. energy: 3.193 local terms energy: -187.130581 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -34.234 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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -348.512857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.512857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.512857 (E_RNA) where: Base-Base interactions energy: -187.180 where: short stacking energy: -84.175 Base-Backbone interact. energy: -0.411 local terms energy: -160.921907 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -280.881984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.881984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.881984 (E_RNA) where: Base-Base interactions energy: -142.117 where: short stacking energy: -79.394 Base-Backbone interact. energy: -0.646 local terms energy: -138.118472 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -196.248654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.248654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.248654 (E_RNA) where: Base-Base interactions energy: -69.559 where: short stacking energy: -48.655 Base-Backbone interact. energy: 1.086 local terms energy: -127.775991 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -182.083677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.083677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.083677 (E_RNA) where: Base-Base interactions energy: -56.367 where: short stacking energy: -41.649 Base-Backbone interact. energy: 2.108 local terms energy: -127.824110 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: 6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -740.488051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.488051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.488051 (E_RNA) where: Base-Base interactions energy: -477.407 where: short stacking energy: -214.536 Base-Backbone interact. energy: -0.017 local terms energy: -263.063216 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -74.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -717.722181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.722181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.722181 (E_RNA) where: Base-Base interactions energy: -495.620 where: short stacking energy: -205.730 Base-Backbone interact. energy: -2.009 local terms energy: -220.093255 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -693.639445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.639445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.639445 (E_RNA) where: Base-Base interactions energy: -451.099 where: short stacking energy: -179.660 Base-Backbone interact. energy: 2.147 local terms energy: -244.688207 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -65.213 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -627.159550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.159550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.159550 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -174.000 Base-Backbone interact. energy: 0.871 local terms energy: -227.712679 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -547.456210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.456210 (E_RNA) where: Base-Base interactions energy: -347.638 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.279 local terms energy: -199.538880 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -535.167065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.167065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.167065 (E_RNA) where: Base-Base interactions energy: -347.260 where: short stacking energy: -146.640 Base-Backbone interact. energy: -1.244 local terms energy: -186.662572 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -402.098568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.098568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.098568 (E_RNA) where: Base-Base interactions energy: -232.747 where: short stacking energy: -106.663 Base-Backbone interact. energy: -0.939 local terms energy: -168.412476 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -309.361915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.361915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.361915 (E_RNA) where: Base-Base interactions energy: -152.637 where: short stacking energy: -82.866 Base-Backbone interact. energy: 0.306 local terms energy: -157.030507 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -29.612 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -224.232590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.232590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.232590 (E_RNA) where: Base-Base interactions energy: -80.691 where: short stacking energy: -56.159 Base-Backbone interact. energy: -2.746 local terms energy: -140.795923 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -192.355366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.355366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.355366 (E_RNA) where: Base-Base interactions energy: -64.361 where: short stacking energy: -50.465 Base-Backbone interact. energy: -1.418 local terms energy: -126.575476 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: 8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -753.845342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.845342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.845342 (E_RNA) where: Base-Base interactions energy: -489.108 where: short stacking energy: -212.822 Base-Backbone interact. energy: -0.330 local terms energy: -264.407055 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -79.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -717.415988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.415988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.415988 (E_RNA) where: Base-Base interactions energy: -490.783 where: short stacking energy: -208.964 Base-Backbone interact. energy: -0.764 local terms energy: -225.869289 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -74.177 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -668.368715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.368715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.368715 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -191.116 Base-Backbone interact. energy: -1.762 local terms energy: -227.636910 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -53.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -636.567137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.567137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.567137 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -189.112 Base-Backbone interact. energy: -0.085 local terms energy: -210.971867 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -517.110806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.110806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.110806 (E_RNA) where: Base-Base interactions energy: -320.242 where: short stacking energy: -145.039 Base-Backbone interact. energy: 1.720 local terms energy: -198.589029 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -528.261576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.261576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.261576 (E_RNA) where: Base-Base interactions energy: -332.279 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.446 local terms energy: -195.536089 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -372.576149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.576149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.576149 (E_RNA) where: Base-Base interactions energy: -200.592 where: short stacking energy: -104.333 Base-Backbone interact. energy: 0.446 local terms energy: -172.429853 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -23.876 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -355.925209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.925209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.925209 (E_RNA) where: Base-Base interactions energy: -197.385 where: short stacking energy: -92.984 Base-Backbone interact. energy: -2.482 local terms energy: -156.058389 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -246.769191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.769191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.769191 (E_RNA) where: Base-Base interactions energy: -106.083 where: short stacking energy: -60.592 Base-Backbone interact. energy: 0.854 local terms energy: -141.540329 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -196.304872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.304872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.304872 (E_RNA) where: Base-Base interactions energy: -60.660 where: short stacking energy: -48.872 Base-Backbone interact. energy: -0.272 local terms energy: -135.372256 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: 1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -744.058523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.058523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.058523 (E_RNA) where: Base-Base interactions energy: -502.190 where: short stacking energy: -210.241 Base-Backbone interact. energy: 0.368 local terms energy: -242.236132 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -73.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -719.667157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.667157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.667157 (E_RNA) where: Base-Base interactions energy: -474.789 where: short stacking energy: -213.989 Base-Backbone interact. energy: -0.974 local terms energy: -243.904457 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -641.574878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.574878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.574878 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.177 local terms energy: -219.084818 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -669.224865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.224865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.224865 (E_RNA) where: Base-Base interactions energy: -454.933 where: short stacking energy: -187.084 Base-Backbone interact. energy: 0.488 local terms energy: -214.779379 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -550.870007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.870007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.870007 (E_RNA) where: Base-Base interactions energy: -368.327 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.937 local terms energy: -181.606277 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -25.904 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: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -494.842898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.842898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.842898 (E_RNA) where: Base-Base interactions energy: -296.896 where: short stacking energy: -136.652 Base-Backbone interact. energy: 1.514 local terms energy: -199.461094 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -403.879424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.879424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.879424 (E_RNA) where: Base-Base interactions energy: -235.714 where: short stacking energy: -126.316 Base-Backbone interact. energy: -1.195 local terms energy: -166.970919 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -23.069 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: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -383.968909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.968909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.968909 (E_RNA) where: Base-Base interactions energy: -234.323 where: short stacking energy: -107.381 Base-Backbone interact. energy: 0.065 local terms energy: -149.710736 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -20.527 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -180.298288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.298288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.298288 (E_RNA) where: Base-Base interactions energy: -60.792 where: short stacking energy: -53.414 Base-Backbone interact. energy: 1.145 local terms energy: -120.651578 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: 10.141 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: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -182.853347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.853347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.853347 (E_RNA) where: Base-Base interactions energy: -62.619 where: short stacking energy: -43.301 Base-Backbone interact. energy: 0.326 local terms energy: -120.560337 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: 8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -748.382831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.382831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.382831 (E_RNA) where: Base-Base interactions energy: -500.060 where: short stacking energy: -214.772 Base-Backbone interact. energy: -0.354 local terms energy: -247.968391 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -68.207 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: 313 Temperature: 0.950000 Total energy: -719.482588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.482588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.482588 (E_RNA) where: Base-Base interactions energy: -473.656 where: short stacking energy: -223.445 Base-Backbone interact. energy: 0.541 local terms energy: -246.367125 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -75.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -669.839133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.839133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.839133 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -180.731 Base-Backbone interact. energy: -0.280 local terms energy: -236.368159 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -55.806 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: 313 Temperature: 1.050000 Total energy: -663.540102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.540102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.540102 (E_RNA) where: Base-Base interactions energy: -439.525 where: short stacking energy: -192.369 Base-Backbone interact. energy: 1.685 local terms energy: -225.700251 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -61.772 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: 313 Temperature: 1.100000 Total energy: -575.306513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306513 (E_RNA) where: Base-Base interactions energy: -367.216 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.354 local terms energy: -207.736219 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -492.414493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.414493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.414493 (E_RNA) where: Base-Base interactions energy: -306.791 where: short stacking energy: -134.010 Base-Backbone interact. energy: 0.024 local terms energy: -185.647491 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -35.582 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: 313 Temperature: 1.200000 Total energy: -446.851910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.851910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.851910 (E_RNA) where: Base-Base interactions energy: -267.362 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.431 local terms energy: -179.058578 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -34.131 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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -331.830066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.830066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.830066 (E_RNA) where: Base-Base interactions energy: -188.157 where: short stacking energy: -75.668 Base-Backbone interact. energy: -1.197 local terms energy: -142.476194 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -11.502 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -185.969520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.969520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.969520 (E_RNA) where: Base-Base interactions energy: -71.744 where: short stacking energy: -44.739 Base-Backbone interact. energy: -0.916 local terms energy: -113.310093 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: 5.287 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -191.225105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.225105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.225105 (E_RNA) where: Base-Base interactions energy: -64.214 where: short stacking energy: -46.596 Base-Backbone interact. energy: -0.108 local terms energy: -126.902984 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.076 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -722.932275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.932275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.932275 (E_RNA) where: Base-Base interactions energy: -458.056 where: short stacking energy: -210.140 Base-Backbone interact. energy: -1.035 local terms energy: -263.841278 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -724.608105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.608105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.608105 (E_RNA) where: Base-Base interactions energy: -496.669 where: short stacking energy: -206.185 Base-Backbone interact. energy: -0.570 local terms energy: -227.369094 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -644.500681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.500681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.500681 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -191.849 Base-Backbone interact. energy: -0.111 local terms energy: -217.426181 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -660.343659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.343659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.343659 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -166.360 Base-Backbone interact. energy: 0.660 local terms energy: -219.107164 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -51.619 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: 314 Temperature: 1.100000 Total energy: -600.476669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476669 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.610 local terms energy: -213.257115 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -57.319 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -531.444063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.444063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.444063 (E_RNA) where: Base-Base interactions energy: -339.968 where: short stacking energy: -153.620 Base-Backbone interact. energy: 3.050 local terms energy: -194.526707 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -41.317 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: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -463.404357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.404357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.404357 (E_RNA) where: Base-Base interactions energy: -275.072 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.957 local terms energy: -187.375027 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -29.917 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -336.625388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.625388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.625388 (E_RNA) where: Base-Base interactions energy: -191.328 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.655 local terms energy: -144.642338 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -204.557798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.557798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.557798 (E_RNA) where: Base-Base interactions energy: -76.681 where: short stacking energy: -48.172 Base-Backbone interact. energy: -0.080 local terms energy: -127.796791 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.186 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -193.165242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.165242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.165242 (E_RNA) where: Base-Base interactions energy: -61.400 where: short stacking energy: -45.064 Base-Backbone interact. energy: 2.644 local terms energy: -134.409112 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: 1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -741.329844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.329844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.329844 (E_RNA) where: Base-Base interactions energy: -487.398 where: short stacking energy: -216.709 Base-Backbone interact. energy: -0.057 local terms energy: -253.874226 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -74.094 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: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -736.223278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.223278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.223278 (E_RNA) where: Base-Base interactions energy: -497.993 where: short stacking energy: -210.420 Base-Backbone interact. energy: -0.776 local terms energy: -237.453933 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -667.711708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.711708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.711708 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -200.492 Base-Backbone interact. energy: -0.013 local terms energy: -231.167072 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -668.199669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.199669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.199669 (E_RNA) where: Base-Base interactions energy: -446.042 where: short stacking energy: -188.016 Base-Backbone interact. energy: -0.718 local terms energy: -221.439563 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -604.495669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.495669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495669 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.377 local terms energy: -224.318439 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -535.847269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.847269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847269 (E_RNA) where: Base-Base interactions energy: -331.104 where: short stacking energy: -154.341 Base-Backbone interact. energy: 1.644 local terms energy: -206.387260 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -450.616484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.616484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.616484 (E_RNA) where: Base-Base interactions energy: -274.868 where: short stacking energy: -126.961 Base-Backbone interact. energy: 0.001 local terms energy: -175.749384 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -27.400 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -331.552910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.552910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.552910 (E_RNA) where: Base-Base interactions energy: -174.926 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.673 local terms energy: -155.953938 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -240.147437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.147437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.147437 (E_RNA) where: Base-Base interactions energy: -91.405 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.312 local terms energy: -148.430751 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -11.869 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -203.432309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.432309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.432309 (E_RNA) where: Base-Base interactions energy: -74.867 where: short stacking energy: -61.809 Base-Backbone interact. energy: 0.279 local terms energy: -128.844106 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: 4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -745.636927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.636927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.636927 (E_RNA) where: Base-Base interactions energy: -506.995 where: short stacking energy: -213.520 Base-Backbone interact. energy: -1.249 local terms energy: -237.393080 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -74.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -729.770286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.770286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.770286 (E_RNA) where: Base-Base interactions energy: -486.282 where: short stacking energy: -208.307 Base-Backbone interact. energy: -1.490 local terms energy: -241.998521 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -69.292 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -647.516029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.516029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.516029 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -188.763 Base-Backbone interact. energy: -0.218 local terms energy: -216.894631 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -63.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -650.969756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.969756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.969756 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -181.310 Base-Backbone interact. energy: -2.479 local terms energy: -211.444803 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -59.042 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -616.026119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.026119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.026119 (E_RNA) where: Base-Base interactions energy: -403.381 where: short stacking energy: -166.400 Base-Backbone interact. energy: -1.169 local terms energy: -211.476820 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -514.127299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.127299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.127299 (E_RNA) where: Base-Base interactions energy: -328.023 where: short stacking energy: -158.587 Base-Backbone interact. energy: -1.552 local terms energy: -184.551943 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -418.921293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.921293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.921293 (E_RNA) where: Base-Base interactions energy: -231.601 where: short stacking energy: -112.473 Base-Backbone interact. energy: 2.635 local terms energy: -189.955770 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -19.217 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -327.545436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.545436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.545436 (E_RNA) where: Base-Base interactions energy: -169.219 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.603 local terms energy: -157.723070 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -204.772876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.772876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.772876 (E_RNA) where: Base-Base interactions energy: -77.946 where: short stacking energy: -61.620 Base-Backbone interact. energy: -0.643 local terms energy: -126.183113 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -184.752864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.752864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.752864 (E_RNA) where: Base-Base interactions energy: -53.549 where: short stacking energy: -48.867 Base-Backbone interact. energy: -0.855 local terms energy: -130.348826 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: 7.409 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -746.490059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.490059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.490059 (E_RNA) where: Base-Base interactions energy: -502.173 where: short stacking energy: -212.951 Base-Backbone interact. energy: 0.273 local terms energy: -244.590235 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -74.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -737.413596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.413596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.413596 (E_RNA) where: Base-Base interactions energy: -489.346 where: short stacking energy: -210.621 Base-Backbone interact. energy: 1.087 local terms energy: -249.154723 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -71.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -645.264381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.264381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.264381 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -182.378 Base-Backbone interact. energy: -2.219 local terms energy: -225.524178 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -634.679017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.679017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.679017 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -160.466 Base-Backbone interact. energy: -1.121 local terms energy: -216.125718 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -626.240522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.240522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.240522 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.369 local terms energy: -205.457794 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -23.878 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -539.029664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.029664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.029664 (E_RNA) where: Base-Base interactions energy: -335.787 where: short stacking energy: -155.477 Base-Backbone interact. energy: 1.326 local terms energy: -204.567967 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -55.750 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -411.602983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.602983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.602983 (E_RNA) where: Base-Base interactions energy: -245.300 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.457 local terms energy: -165.845697 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -320.330356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.330356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.330356 (E_RNA) where: Base-Base interactions energy: -164.006 where: short stacking energy: -85.026 Base-Backbone interact. energy: -0.820 local terms energy: -155.504121 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -197.777745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.777745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.777745 (E_RNA) where: Base-Base interactions energy: -64.727 where: short stacking energy: -65.227 Base-Backbone interact. energy: -0.344 local terms energy: -132.707424 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -176.794348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.794348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.794348 (E_RNA) where: Base-Base interactions energy: -52.277 where: short stacking energy: -34.067 Base-Backbone interact. energy: 2.837 local terms energy: -127.355032 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: 12.952 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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -727.110582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.110582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.110582 (E_RNA) where: Base-Base interactions energy: -490.243 where: short stacking energy: -212.550 Base-Backbone interact. energy: 0.064 local terms energy: -236.931774 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -725.437374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.437374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.437374 (E_RNA) where: Base-Base interactions energy: -461.302 where: short stacking energy: -205.655 Base-Backbone interact. energy: -0.147 local terms energy: -263.988579 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -665.294419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.294419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.294419 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -181.395 Base-Backbone interact. energy: -0.539 local terms energy: -228.687472 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -615.094007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.094007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.094007 (E_RNA) where: Base-Base interactions energy: -399.597 where: short stacking energy: -175.244 Base-Backbone interact. energy: -0.857 local terms energy: -214.639869 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -55.270 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: 318 Temperature: 1.100000 Total energy: -625.287758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.287758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.287758 (E_RNA) where: Base-Base interactions energy: -406.823 where: short stacking energy: -174.490 Base-Backbone interact. energy: 0.240 local terms energy: -218.704386 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -536.853192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.853192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.853192 (E_RNA) where: Base-Base interactions energy: -339.219 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.205 local terms energy: -197.428971 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -442.481822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.481822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.481822 (E_RNA) where: Base-Base interactions energy: -290.220 where: short stacking energy: -120.853 Base-Backbone interact. energy: -1.931 local terms energy: -150.331581 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -24.953 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -325.679426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.679426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.679426 (E_RNA) where: Base-Base interactions energy: -170.562 where: short stacking energy: -97.391 Base-Backbone interact. energy: -0.651 local terms energy: -154.466405 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -21.198 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: 318 Temperature: 1.300000 Total energy: -203.069286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.069286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.069286 (E_RNA) where: Base-Base interactions energy: -74.922 where: short stacking energy: -49.180 Base-Backbone interact. energy: 3.163 local terms energy: -131.310602 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: 6.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -189.296388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.296388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.296388 (E_RNA) where: Base-Base interactions energy: -53.332 where: short stacking energy: -46.275 Base-Backbone interact. energy: -0.962 local terms energy: -135.001681 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: 7.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -747.908410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.908410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.908410 (E_RNA) where: Base-Base interactions energy: -500.353 where: short stacking energy: -213.913 Base-Backbone interact. energy: -0.303 local terms energy: -247.252701 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -732.782873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.782873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.782873 (E_RNA) where: Base-Base interactions energy: -483.948 where: short stacking energy: -204.186 Base-Backbone interact. energy: -1.212 local terms energy: -247.623461 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -73.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -671.294399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.294399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.294399 (E_RNA) where: Base-Base interactions energy: -447.401 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.330 local terms energy: -223.563233 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -646.824555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.824555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.824555 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -178.865 Base-Backbone interact. energy: -0.672 local terms energy: -222.941777 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -610.333775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.333775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.333775 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.364 local terms energy: -199.410259 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -490.263985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.263985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.263985 (E_RNA) where: Base-Base interactions energy: -313.784 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.143 local terms energy: -176.336418 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -462.483210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.483210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.483210 (E_RNA) where: Base-Base interactions energy: -278.252 where: short stacking energy: -114.660 Base-Backbone interact. energy: 2.903 local terms energy: -187.133917 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -307.630729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.630729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.630729 (E_RNA) where: Base-Base interactions energy: -150.786 where: short stacking energy: -84.419 Base-Backbone interact. energy: -1.303 local terms energy: -155.542233 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -200.387128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.387128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.387128 (E_RNA) where: Base-Base interactions energy: -70.197 where: short stacking energy: -57.283 Base-Backbone interact. energy: -0.897 local terms energy: -129.293156 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: 5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -198.756490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.756490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.756490 (E_RNA) where: Base-Base interactions energy: -70.819 where: short stacking energy: -61.656 Base-Backbone interact. energy: -0.834 local terms energy: -127.103310 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: 2.574 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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -735.865882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.865882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.865882 (E_RNA) where: Base-Base interactions energy: -480.528 where: short stacking energy: -215.913 Base-Backbone interact. energy: -0.812 local terms energy: -254.526518 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -76.661 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -697.355858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.355858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.355858 (E_RNA) where: Base-Base interactions energy: -477.023 where: short stacking energy: -200.921 Base-Backbone interact. energy: -0.405 local terms energy: -219.928322 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -62.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -674.934850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.934850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.934850 (E_RNA) where: Base-Base interactions energy: -455.203 where: short stacking energy: -173.869 Base-Backbone interact. energy: 0.782 local terms energy: -220.514072 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -636.038213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.038213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.038213 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -170.903 Base-Backbone interact. energy: -1.445 local terms energy: -206.731042 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -611.674286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.674286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.674286 (E_RNA) where: Base-Base interactions energy: -402.700 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.344 local terms energy: -208.629981 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -489.937393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.937393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.937393 (E_RNA) where: Base-Base interactions energy: -298.914 where: short stacking energy: -154.948 Base-Backbone interact. energy: 0.158 local terms energy: -191.181615 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -461.157962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.157962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.157962 (E_RNA) where: Base-Base interactions energy: -290.668 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.497 local terms energy: -169.992620 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -317.584939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.584939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.584939 (E_RNA) where: Base-Base interactions energy: -156.173 where: short stacking energy: -80.470 Base-Backbone interact. energy: 1.110 local terms energy: -162.521997 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -10.340 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: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -195.204893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.204893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.204893 (E_RNA) where: Base-Base interactions energy: -72.674 where: short stacking energy: -50.759 Base-Backbone interact. energy: 0.488 local terms energy: -123.019030 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: 11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -186.850261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.850261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.850261 (E_RNA) where: Base-Base interactions energy: -59.122 where: short stacking energy: -50.129 Base-Backbone interact. energy: -0.318 local terms energy: -127.409724 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: 5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -740.836397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.836397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.836397 (E_RNA) where: Base-Base interactions energy: -488.411 where: short stacking energy: -212.458 Base-Backbone interact. energy: -1.445 local terms energy: -250.980162 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -67.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -738.943400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.943400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.943400 (E_RNA) where: Base-Base interactions energy: -501.173 where: short stacking energy: -210.168 Base-Backbone interact. energy: -1.185 local terms energy: -236.585941 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -66.342 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -683.613244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.613244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.613244 (E_RNA) where: Base-Base interactions energy: -464.788 where: short stacking energy: -179.349 Base-Backbone interact. energy: -1.728 local terms energy: -217.096550 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -53.737 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: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -605.330900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.330900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.330900 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.352 local terms energy: -196.119995 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -621.871715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.871715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.871715 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -170.372 Base-Backbone interact. energy: -1.531 local terms energy: -218.450619 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -58.616 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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -503.136716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.136716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.136716 (E_RNA) where: Base-Base interactions energy: -311.704 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.506 local terms energy: -190.927474 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -438.731157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.731157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.731157 (E_RNA) where: Base-Base interactions energy: -249.593 where: short stacking energy: -116.019 Base-Backbone interact. energy: -1.155 local terms energy: -187.983793 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -313.933149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.933149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.933149 (E_RNA) where: Base-Base interactions energy: -155.779 where: short stacking energy: -92.674 Base-Backbone interact. energy: -0.849 local terms energy: -157.304747 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -225.797856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.797856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.797856 (E_RNA) where: Base-Base interactions energy: -87.442 where: short stacking energy: -76.420 Base-Backbone interact. energy: -0.536 local terms energy: -137.819812 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -194.422116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.422116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.422116 (E_RNA) where: Base-Base interactions energy: -65.436 where: short stacking energy: -55.208 Base-Backbone interact. energy: -1.016 local terms energy: -127.970683 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: 5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -724.631268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.631268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.631268 (E_RNA) where: Base-Base interactions energy: -474.106 where: short stacking energy: -213.288 Base-Backbone interact. energy: -0.762 local terms energy: -249.763011 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -712.598841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.598841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.598841 (E_RNA) where: Base-Base interactions energy: -477.906 where: short stacking energy: -194.237 Base-Backbone interact. energy: 1.116 local terms energy: -235.809140 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -699.697371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.697371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.697371 (E_RNA) where: Base-Base interactions energy: -478.271 where: short stacking energy: -203.194 Base-Backbone interact. energy: 1.131 local terms energy: -222.557566 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -62.427 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: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -634.803686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.803686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.803686 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -177.327 Base-Backbone interact. energy: -0.679 local terms energy: -221.384586 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -602.386428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386428 (E_RNA) where: Base-Base interactions energy: -411.932 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.891 local terms energy: -189.563469 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -43.809 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -518.856502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.856502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.856502 (E_RNA) where: Base-Base interactions energy: -346.652 where: short stacking energy: -160.018 Base-Backbone interact. energy: 0.058 local terms energy: -172.262127 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -41.990 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: 322 Temperature: 1.200000 Total energy: -433.535396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.535396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.535396 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.266 local terms energy: -171.089903 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -305.297579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.297579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.297579 (E_RNA) where: Base-Base interactions energy: -146.951 where: short stacking energy: -74.105 Base-Backbone interact. energy: -1.640 local terms energy: -156.706704 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -202.381126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.381126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.381126 (E_RNA) where: Base-Base interactions energy: -67.358 where: short stacking energy: -67.078 Base-Backbone interact. energy: 0.376 local terms energy: -135.398990 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -193.781785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.781785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.781785 (E_RNA) where: Base-Base interactions energy: -68.656 where: short stacking energy: -40.347 Base-Backbone interact. energy: 3.124 local terms energy: -128.249606 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: 3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -758.553325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.553325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.553325 (E_RNA) where: Base-Base interactions energy: -507.766 where: short stacking energy: -227.195 Base-Backbone interact. energy: -1.379 local terms energy: -249.408249 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -745.290168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.290168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.290168 (E_RNA) where: Base-Base interactions energy: -503.965 where: short stacking energy: -204.367 Base-Backbone interact. energy: -0.548 local terms energy: -240.777593 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -701.937082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.937082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.937082 (E_RNA) where: Base-Base interactions energy: -474.610 where: short stacking energy: -199.736 Base-Backbone interact. energy: -0.411 local terms energy: -226.916701 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -65.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -643.246356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.246356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.246356 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -173.542 Base-Backbone interact. energy: 1.493 local terms energy: -216.395022 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -610.714431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.714431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.714431 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -170.537 Base-Backbone interact. energy: 0.491 local terms energy: -196.971312 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.466 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -506.521988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.521988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.521988 (E_RNA) where: Base-Base interactions energy: -302.543 where: short stacking energy: -126.471 Base-Backbone interact. energy: 0.561 local terms energy: -204.539592 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -484.774162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.774162 (E_RNA) where: Base-Base interactions energy: -305.716 where: short stacking energy: -141.407 Base-Backbone interact. energy: -0.942 local terms energy: -178.115642 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -31.482 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: 323 Temperature: 1.250000 Total energy: -306.271095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.271095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.271095 (E_RNA) where: Base-Base interactions energy: -160.311 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.910 local terms energy: -145.050027 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -206.090890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.090890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.090890 (E_RNA) where: Base-Base interactions energy: -62.376 where: short stacking energy: -53.792 Base-Backbone interact. energy: -0.410 local terms energy: -143.305181 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: 4.405 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -188.807544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.807544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.807544 (E_RNA) where: Base-Base interactions energy: -70.015 where: short stacking energy: -63.463 Base-Backbone interact. energy: -0.832 local terms energy: -117.960097 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: 3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -759.674924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.674924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.674924 (E_RNA) where: Base-Base interactions energy: -517.582 where: short stacking energy: -205.563 Base-Backbone interact. energy: 0.194 local terms energy: -242.286586 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -67.280 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: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -739.952997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.952997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.952997 (E_RNA) where: Base-Base interactions energy: -500.309 where: short stacking energy: -215.550 Base-Backbone interact. energy: 1.586 local terms energy: -241.230009 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -716.060665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.060665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.060665 (E_RNA) where: Base-Base interactions energy: -487.347 where: short stacking energy: -202.170 Base-Backbone interact. energy: -0.577 local terms energy: -228.136449 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -65.697 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -651.391544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.391544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.391544 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -192.699 Base-Backbone interact. energy: -0.914 local terms energy: -212.387962 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -591.918216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918216 (E_RNA) where: Base-Base interactions energy: -385.936 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.641 local terms energy: -205.341661 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -519.132459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.132459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.132459 (E_RNA) where: Base-Base interactions energy: -326.820 where: short stacking energy: -147.739 Base-Backbone interact. energy: 1.280 local terms energy: -193.592416 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -45.564 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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -463.640446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.640446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.640446 (E_RNA) where: Base-Base interactions energy: -301.124 where: short stacking energy: -124.089 Base-Backbone interact. energy: 0.680 local terms energy: -163.196562 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -358.253716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.253716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.253716 (E_RNA) where: Base-Base interactions energy: -195.794 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.067 local terms energy: -162.392169 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -187.725617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.725617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.725617 (E_RNA) where: Base-Base interactions energy: -75.846 where: short stacking energy: -57.684 Base-Backbone interact. energy: 0.505 local terms energy: -112.384688 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: 4.721 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: 324 Temperature: 1.350000 Total energy: -184.640971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.640971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.640971 (E_RNA) where: Base-Base interactions energy: -73.842 where: short stacking energy: -42.710 Base-Backbone interact. energy: -1.321 local terms energy: -109.477987 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: 10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -763.218099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.218099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.218099 (E_RNA) where: Base-Base interactions energy: -521.146 where: short stacking energy: -214.655 Base-Backbone interact. energy: -0.413 local terms energy: -241.658507 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -733.209749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.209749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.209749 (E_RNA) where: Base-Base interactions energy: -474.558 where: short stacking energy: -208.750 Base-Backbone interact. energy: -1.396 local terms energy: -257.255738 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -711.550502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.550502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.550502 (E_RNA) where: Base-Base interactions energy: -482.659 where: short stacking energy: -202.296 Base-Backbone interact. energy: 3.033 local terms energy: -231.923766 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -62.081 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -628.276812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.276812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.276812 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -184.212 Base-Backbone interact. energy: -1.857 local terms energy: -213.038696 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -609.807847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.807847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.807847 (E_RNA) where: Base-Base interactions energy: -407.531 where: short stacking energy: -177.905 Base-Backbone interact. energy: -0.795 local terms energy: -201.481190 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -54.968 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: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -511.185137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.185137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185137 (E_RNA) where: Base-Base interactions energy: -331.235 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.119 local terms energy: -179.831489 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -482.722037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.722037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.722037 (E_RNA) where: Base-Base interactions energy: -279.930 where: short stacking energy: -134.397 Base-Backbone interact. energy: 2.238 local terms energy: -205.030522 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -37.864 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: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -368.421990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.421990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.421990 (E_RNA) where: Base-Base interactions energy: -189.505 where: short stacking energy: -101.801 Base-Backbone interact. energy: -0.729 local terms energy: -178.188552 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -196.838721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.838721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.838721 (E_RNA) where: Base-Base interactions energy: -72.416 where: short stacking energy: -57.320 Base-Backbone interact. energy: -0.020 local terms energy: -124.402734 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: 4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -174.678685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.678685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.678685 (E_RNA) where: Base-Base interactions energy: -58.975 where: short stacking energy: -47.151 Base-Backbone interact. energy: -1.395 local terms energy: -114.308674 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: 13.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -736.710890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.710890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.710890 (E_RNA) where: Base-Base interactions energy: -499.419 where: short stacking energy: -208.889 Base-Backbone interact. energy: -0.788 local terms energy: -236.504116 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -721.336146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.336146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.336146 (E_RNA) where: Base-Base interactions energy: -479.911 where: short stacking energy: -210.280 Base-Backbone interact. energy: -0.401 local terms energy: -241.023598 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -75.178 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: 326 Temperature: 1.000000 Total energy: -695.630317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.630317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.630317 (E_RNA) where: Base-Base interactions energy: -478.577 where: short stacking energy: -204.635 Base-Backbone interact. energy: -1.581 local terms energy: -215.472334 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -61.642 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -657.869144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.869144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.869144 (E_RNA) where: Base-Base interactions energy: -453.413 where: short stacking energy: -198.935 Base-Backbone interact. energy: -0.709 local terms energy: -203.747221 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -639.381289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.381289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.381289 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -176.270 Base-Backbone interact. energy: -0.854 local terms energy: -212.298429 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -538.331915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.331915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.331915 (E_RNA) where: Base-Base interactions energy: -348.886 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.454 local terms energy: -188.991139 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -28.294 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: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -447.985161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.985161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.985161 (E_RNA) where: Base-Base interactions energy: -271.961 where: short stacking energy: -140.588 Base-Backbone interact. energy: 0.781 local terms energy: -176.804863 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -357.240721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.240721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.240721 (E_RNA) where: Base-Base interactions energy: -202.764 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.267 local terms energy: -154.209876 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -201.064583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.064583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.064583 (E_RNA) where: Base-Base interactions energy: -72.935 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.452 local terms energy: -127.677871 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: 4.036 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: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -197.479703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.479703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.479703 (E_RNA) where: Base-Base interactions energy: -54.868 where: short stacking energy: -39.172 Base-Backbone interact. energy: -1.246 local terms energy: -141.365672 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: 10.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -732.856362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.856362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.856362 (E_RNA) where: Base-Base interactions energy: -492.991 where: short stacking energy: -196.409 Base-Backbone interact. energy: -0.461 local terms energy: -239.404642 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -727.817401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.817401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.817401 (E_RNA) where: Base-Base interactions energy: -500.474 where: short stacking energy: -199.731 Base-Backbone interact. energy: -0.440 local terms energy: -226.903422 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -705.461502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.461502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.461502 (E_RNA) where: Base-Base interactions energy: -471.404 where: short stacking energy: -209.544 Base-Backbone interact. energy: 0.471 local terms energy: -234.528874 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -652.317655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.317655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.317655 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -175.982 Base-Backbone interact. energy: -0.348 local terms energy: -221.037298 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -626.202042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.202042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.202042 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.281 local terms energy: -203.283759 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -53.751 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -502.875413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.875413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.875413 (E_RNA) where: Base-Base interactions energy: -328.968 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.517 local terms energy: -173.390904 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -430.909609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.909609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.909609 (E_RNA) where: Base-Base interactions energy: -268.673 where: short stacking energy: -126.556 Base-Backbone interact. energy: 0.872 local terms energy: -163.109138 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -20.424 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: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -202.798692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.798692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.798692 (E_RNA) where: Base-Base interactions energy: -64.858 where: short stacking energy: -53.587 Base-Backbone interact. energy: -0.457 local terms energy: -137.483399 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -322.801936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.801936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.801936 (E_RNA) where: Base-Base interactions energy: -167.021 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.440 local terms energy: -155.341569 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -181.420021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.420021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.420021 (E_RNA) where: Base-Base interactions energy: -64.995 where: short stacking energy: -58.186 Base-Backbone interact. energy: -1.339 local terms energy: -115.085482 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: 14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -736.628772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.628772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.628772 (E_RNA) where: Base-Base interactions energy: -481.410 where: short stacking energy: -202.033 Base-Backbone interact. energy: -1.502 local terms energy: -253.717222 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -69.881 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: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -733.352745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.352745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.352745 (E_RNA) where: Base-Base interactions energy: -501.568 where: short stacking energy: -213.376 Base-Backbone interact. energy: -1.061 local terms energy: -230.723925 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -64.365 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -711.319188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.319188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.319188 (E_RNA) where: Base-Base interactions energy: -463.025 where: short stacking energy: -212.071 Base-Backbone interact. energy: -1.185 local terms energy: -247.108944 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -644.646329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.646329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.646329 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -174.134 Base-Backbone interact. energy: -1.587 local terms energy: -211.140632 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -613.764896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.764896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.764896 (E_RNA) where: Base-Base interactions energy: -409.352 where: short stacking energy: -183.907 Base-Backbone interact. energy: 1.798 local terms energy: -206.210890 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -506.753004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.753004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.753004 (E_RNA) where: Base-Base interactions energy: -303.674 where: short stacking energy: -144.181 Base-Backbone interact. energy: -2.151 local terms energy: -200.927246 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -39.209 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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -441.955879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.955879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.955879 (E_RNA) where: Base-Base interactions energy: -265.084 where: short stacking energy: -123.911 Base-Backbone interact. energy: -0.228 local terms energy: -176.643897 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -212.389767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.389767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.389767 (E_RNA) where: Base-Base interactions energy: -82.413 where: short stacking energy: -64.001 Base-Backbone interact. energy: -2.569 local terms energy: -127.407304 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: 5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -289.653482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.653482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.653482 (E_RNA) where: Base-Base interactions energy: -146.148 where: short stacking energy: -82.733 Base-Backbone interact. energy: 0.506 local terms energy: -144.010648 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -191.132349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.132349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.132349 (E_RNA) where: Base-Base interactions energy: -60.756 where: short stacking energy: -56.747 Base-Backbone interact. energy: -0.784 local terms energy: -129.593251 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -731.930942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.930942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.930942 (E_RNA) where: Base-Base interactions energy: -493.620 where: short stacking energy: -201.334 Base-Backbone interact. energy: -0.571 local terms energy: -237.739150 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -64.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -720.526676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.526676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.526676 (E_RNA) where: Base-Base interactions energy: -482.645 where: short stacking energy: -197.371 Base-Backbone interact. energy: -1.385 local terms energy: -236.496067 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -68.953 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -704.892459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.892459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.892459 (E_RNA) where: Base-Base interactions energy: -471.864 where: short stacking energy: -181.002 Base-Backbone interact. energy: -1.457 local terms energy: -231.571442 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -58.901 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -638.467734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.467734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.467734 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -185.229 Base-Backbone interact. energy: -0.256 local terms energy: -209.495408 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -586.215965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215965 (E_RNA) where: Base-Base interactions energy: -381.946 where: short stacking energy: -157.240 Base-Backbone interact. energy: 0.075 local terms energy: -204.345163 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -516.219368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.219368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.219368 (E_RNA) where: Base-Base interactions energy: -331.171 where: short stacking energy: -136.420 Base-Backbone interact. energy: 0.848 local terms energy: -185.895669 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -34.848 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: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -469.589048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.589048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.589048 (E_RNA) where: Base-Base interactions energy: -282.565 where: short stacking energy: -123.688 Base-Backbone interact. energy: -0.602 local terms energy: -186.422914 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -288.898040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.898040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.898040 (E_RNA) where: Base-Base interactions energy: -135.314 where: short stacking energy: -79.182 Base-Backbone interact. energy: -0.966 local terms energy: -152.618263 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -22.744 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -205.499734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.499734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.499734 (E_RNA) where: Base-Base interactions energy: -64.125 where: short stacking energy: -34.960 Base-Backbone interact. energy: -1.004 local terms energy: -140.371277 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -4.432 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: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -181.809429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.809429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.809429 (E_RNA) where: Base-Base interactions energy: -62.657 where: short stacking energy: -50.017 Base-Backbone interact. energy: -1.628 local terms energy: -117.523824 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: 6.094 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: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -704.290012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.290012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.290012 (E_RNA) where: Base-Base interactions energy: -467.681 where: short stacking energy: -208.364 Base-Backbone interact. energy: -2.358 local terms energy: -234.251168 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -68.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -711.675421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.675421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.675421 (E_RNA) where: Base-Base interactions energy: -468.707 where: short stacking energy: -205.110 Base-Backbone interact. energy: -1.911 local terms energy: -241.057259 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -66.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -679.831944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.831944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.831944 (E_RNA) where: Base-Base interactions energy: -460.118 where: short stacking energy: -205.206 Base-Backbone interact. energy: -1.357 local terms energy: -218.356678 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -61.334 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: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -647.851343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.851343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.851343 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -168.421 Base-Backbone interact. energy: -2.557 local terms energy: -222.475897 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -54.611 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -526.808922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.808922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.808922 (E_RNA) where: Base-Base interactions energy: -334.450 where: short stacking energy: -127.063 Base-Backbone interact. energy: 0.197 local terms energy: -192.556079 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -579.767581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.767581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767581 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.439 local terms energy: -188.876619 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -47.921 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -462.048295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.048295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.048295 (E_RNA) where: Base-Base interactions energy: -275.640 where: short stacking energy: -120.333 Base-Backbone interact. energy: 1.472 local terms energy: -187.881076 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -253.518132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.518132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.518132 (E_RNA) where: Base-Base interactions energy: -152.496 where: short stacking energy: -83.127 Base-Backbone interact. energy: 0.448 local terms energy: -101.470480 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: 2.378 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: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -198.836256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.836256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.836256 (E_RNA) where: Base-Base interactions energy: -68.598 where: short stacking energy: -44.887 Base-Backbone interact. energy: 3.222 local terms energy: -133.459817 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: 9.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -197.823043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.823043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.823043 (E_RNA) where: Base-Base interactions energy: -55.171 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.421 local terms energy: -142.231129 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -721.251416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.251416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.251416 (E_RNA) where: Base-Base interactions energy: -481.890 where: short stacking energy: -218.254 Base-Backbone interact. energy: -0.718 local terms energy: -238.643368 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -64.710 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: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -725.009596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.009596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.009596 (E_RNA) where: Base-Base interactions energy: -477.922 where: short stacking energy: -213.503 Base-Backbone interact. energy: -0.582 local terms energy: -246.506425 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -76.033 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -718.743038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.743038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.743038 (E_RNA) where: Base-Base interactions energy: -475.662 where: short stacking energy: -191.873 Base-Backbone interact. energy: -1.180 local terms energy: -241.901006 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -623.664895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.664895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.664895 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -182.492 Base-Backbone interact. energy: -0.745 local terms energy: -210.076013 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -57.125 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -504.541202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.541202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.541202 (E_RNA) where: Base-Base interactions energy: -309.719 where: short stacking energy: -132.684 Base-Backbone interact. energy: 0.377 local terms energy: -195.199033 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -34.596 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: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -591.605822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605822 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.528 local terms energy: -182.454775 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -475.000623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.000623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.000623 (E_RNA) where: Base-Base interactions energy: -275.414 where: short stacking energy: -124.114 Base-Backbone interact. energy: 1.050 local terms energy: -200.636257 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -229.754657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.754657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.754657 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -64.706 Base-Backbone interact. energy: -1.017 local terms energy: -157.003956 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -216.513058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.513058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.513058 (E_RNA) where: Base-Base interactions energy: -84.090 where: short stacking energy: -57.571 Base-Backbone interact. energy: -0.772 local terms energy: -131.650664 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: 2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -167.415020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.415020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.415020 (E_RNA) where: Base-Base interactions energy: -58.071 where: short stacking energy: -52.225 Base-Backbone interact. energy: -0.686 local terms energy: -108.657656 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: 12.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -741.450975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.450975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.450975 (E_RNA) where: Base-Base interactions energy: -495.531 where: short stacking energy: -212.048 Base-Backbone interact. energy: -2.512 local terms energy: -243.408331 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -690.387234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.387234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.387234 (E_RNA) where: Base-Base interactions energy: -456.320 where: short stacking energy: -187.039 Base-Backbone interact. energy: -1.363 local terms energy: -232.704923 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -716.061837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.061837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.061837 (E_RNA) where: Base-Base interactions energy: -471.139 where: short stacking energy: -199.077 Base-Backbone interact. energy: -1.164 local terms energy: -243.758879 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -74.091 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -612.796393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.796393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.796393 (E_RNA) where: Base-Base interactions energy: -393.912 where: short stacking energy: -187.303 Base-Backbone interact. energy: -0.843 local terms energy: -218.041886 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -59.255 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -598.000198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000198 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -165.708 Base-Backbone interact. energy: 0.170 local terms energy: -202.060917 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -505.763177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.763177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.763177 (E_RNA) where: Base-Base interactions energy: -314.945 where: short stacking energy: -140.792 Base-Backbone interact. energy: 1.366 local terms energy: -192.184190 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -454.485049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.485049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.485049 (E_RNA) where: Base-Base interactions energy: -265.356 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.044 local terms energy: -189.085066 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -204.312359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.312359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.312359 (E_RNA) where: Base-Base interactions energy: -79.618 where: short stacking energy: -53.500 Base-Backbone interact. energy: -0.397 local terms energy: -124.297298 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: 1.226 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: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -199.044053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.044053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.044053 (E_RNA) where: Base-Base interactions energy: -64.391 where: short stacking energy: -63.098 Base-Backbone interact. energy: -2.346 local terms energy: -132.307760 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -180.577447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.577447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.577447 (E_RNA) where: Base-Base interactions energy: -63.463 where: short stacking energy: -46.577 Base-Backbone interact. energy: 1.050 local terms energy: -118.164128 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: 2.770 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -735.034375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.034375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.034375 (E_RNA) where: Base-Base interactions energy: -475.406 where: short stacking energy: -211.079 Base-Backbone interact. energy: -1.245 local terms energy: -258.383483 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -73.963 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -719.271618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.271618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.271618 (E_RNA) where: Base-Base interactions energy: -486.260 where: short stacking energy: -201.888 Base-Backbone interact. energy: -0.495 local terms energy: -232.517011 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -66.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -690.045060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.045060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.045060 (E_RNA) where: Base-Base interactions energy: -456.153 where: short stacking energy: -190.854 Base-Backbone interact. energy: 1.184 local terms energy: -235.076321 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -615.402785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.402785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.402785 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -176.837 Base-Backbone interact. energy: 0.414 local terms energy: -192.319676 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -590.662051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662051 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -159.228 Base-Backbone interact. energy: 0.661 local terms energy: -210.007753 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -44.846 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: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -498.802013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.802013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.802013 (E_RNA) where: Base-Base interactions energy: -304.064 where: short stacking energy: -132.948 Base-Backbone interact. energy: -1.060 local terms energy: -193.678202 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -484.902008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.902008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.902008 (E_RNA) where: Base-Base interactions energy: -303.898 where: short stacking energy: -132.840 Base-Backbone interact. energy: 1.511 local terms energy: -182.515126 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -31.680 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -215.437707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.437707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.437707 (E_RNA) where: Base-Base interactions energy: -77.442 where: short stacking energy: -60.600 Base-Backbone interact. energy: -2.219 local terms energy: -135.777162 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -210.872920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.872920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.872920 (E_RNA) where: Base-Base interactions energy: -70.068 where: short stacking energy: -58.362 Base-Backbone interact. energy: -2.334 local terms energy: -138.471240 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -190.066441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.066441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.066441 (E_RNA) where: Base-Base interactions energy: -82.657 where: short stacking energy: -51.914 Base-Backbone interact. energy: 4.852 local terms energy: -112.260997 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: 10.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -754.523077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.523077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.523077 (E_RNA) where: Base-Base interactions energy: -517.079 where: short stacking energy: -215.503 Base-Backbone interact. energy: -1.196 local terms energy: -236.248755 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -725.424872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.424872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.424872 (E_RNA) where: Base-Base interactions energy: -475.689 where: short stacking energy: -203.714 Base-Backbone interact. energy: -1.985 local terms energy: -247.750149 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -66.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -693.461513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.461513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.461513 (E_RNA) where: Base-Base interactions energy: -469.741 where: short stacking energy: -198.552 Base-Backbone interact. energy: 4.827 local terms energy: -228.547919 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -63.604 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: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -627.421631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.421631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.421631 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -189.515 Base-Backbone interact. energy: -0.889 local terms energy: -212.416034 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -58.703 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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -594.731581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731581 (E_RNA) where: Base-Base interactions energy: -378.935 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.372 local terms energy: -215.424528 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -518.430045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.430045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.430045 (E_RNA) where: Base-Base interactions energy: -333.945 where: short stacking energy: -140.972 Base-Backbone interact. energy: 0.085 local terms energy: -184.570288 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -458.002412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.002412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.002412 (E_RNA) where: Base-Base interactions energy: -305.968 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.917 local terms energy: -151.116659 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -224.191356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.191356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.191356 (E_RNA) where: Base-Base interactions energy: -93.245 where: short stacking energy: -61.293 Base-Backbone interact. energy: 1.776 local terms energy: -132.722149 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -226.226132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.226132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.226132 (E_RNA) where: Base-Base interactions energy: -96.258 where: short stacking energy: -68.910 Base-Backbone interact. energy: -0.335 local terms energy: -129.633700 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -186.294038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.294038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.294038 (E_RNA) where: Base-Base interactions energy: -61.352 where: short stacking energy: -51.605 Base-Backbone interact. energy: 0.643 local terms energy: -125.585463 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: 2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -758.946176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.946176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.946176 (E_RNA) where: Base-Base interactions energy: -516.928 where: short stacking energy: -200.825 Base-Backbone interact. energy: 0.142 local terms energy: -242.160444 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -68.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -712.574696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.574696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.574696 (E_RNA) where: Base-Base interactions energy: -471.920 where: short stacking energy: -213.030 Base-Backbone interact. energy: -1.328 local terms energy: -239.326674 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -71.064 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -676.207783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.207783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.207783 (E_RNA) where: Base-Base interactions energy: -447.141 where: short stacking energy: -185.228 Base-Backbone interact. energy: -0.197 local terms energy: -228.869786 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -639.542917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.542917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.542917 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -179.712 Base-Backbone interact. energy: 1.761 local terms energy: -204.274358 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -27.294 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -605.614191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.614191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.614191 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.042 local terms energy: -202.360450 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -516.300569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.300569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.300569 (E_RNA) where: Base-Base interactions energy: -320.199 where: short stacking energy: -128.019 Base-Backbone interact. energy: 1.590 local terms energy: -197.691779 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -438.805953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.805953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.805953 (E_RNA) where: Base-Base interactions energy: -286.283 where: short stacking energy: -118.505 Base-Backbone interact. energy: 1.159 local terms energy: -153.682427 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -224.774115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.774115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.774115 (E_RNA) where: Base-Base interactions energy: -86.352 where: short stacking energy: -53.288 Base-Backbone interact. energy: -0.485 local terms energy: -137.937451 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -194.480989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.480989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.480989 (E_RNA) where: Base-Base interactions energy: -67.378 where: short stacking energy: -63.332 Base-Backbone interact. energy: 3.011 local terms energy: -130.114256 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -178.128678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.128678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.128678 (E_RNA) where: Base-Base interactions energy: -47.239 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.777 local terms energy: -130.111819 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: 10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -741.992504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.992504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.992504 (E_RNA) where: Base-Base interactions energy: -511.795 where: short stacking energy: -211.081 Base-Backbone interact. energy: -1.713 local terms energy: -228.484577 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -69.446 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -706.023568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.023568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.023568 (E_RNA) where: Base-Base interactions energy: -459.722 where: short stacking energy: -197.735 Base-Backbone interact. energy: -0.183 local terms energy: -246.118346 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -650.261535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.261535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.261535 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -193.563 Base-Backbone interact. energy: -0.585 local terms energy: -229.906113 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -58.920 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: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -659.861866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.861866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.861866 (E_RNA) where: Base-Base interactions energy: -448.172 where: short stacking energy: -174.511 Base-Backbone interact. energy: 1.120 local terms energy: -212.809829 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -594.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.927383 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -173.825 Base-Backbone interact. energy: 1.468 local terms energy: -192.846398 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -48.633 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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -507.979177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.979177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.979177 (E_RNA) where: Base-Base interactions energy: -309.659 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.954 local terms energy: -197.366158 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -477.643766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.643766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.643766 (E_RNA) where: Base-Base interactions energy: -277.902 where: short stacking energy: -126.892 Base-Backbone interact. energy: 1.770 local terms energy: -201.512131 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -33.551 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: 336 Temperature: 1.250000 Total energy: -246.215236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.215236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.215236 (E_RNA) where: Base-Base interactions energy: -110.876 where: short stacking energy: -66.111 Base-Backbone interact. energy: 2.292 local terms energy: -137.630574 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -4.693 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: 336 Temperature: 1.300000 Total energy: -198.011557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.011557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.011557 (E_RNA) where: Base-Base interactions energy: -67.998 where: short stacking energy: -50.755 Base-Backbone interact. energy: -1.161 local terms energy: -128.852871 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: 9.515 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: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -184.530639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.530639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.530639 (E_RNA) where: Base-Base interactions energy: -64.823 where: short stacking energy: -62.323 Base-Backbone interact. energy: 2.731 local terms energy: -122.438094 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: 4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -758.215797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.215797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.215797 (E_RNA) where: Base-Base interactions energy: -503.520 where: short stacking energy: -217.196 Base-Backbone interact. energy: -0.678 local terms energy: -254.017791 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -698.731098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.731098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.731098 (E_RNA) where: Base-Base interactions energy: -462.318 where: short stacking energy: -209.738 Base-Backbone interact. energy: -1.324 local terms energy: -235.088544 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -641.265893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.265893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.265893 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -186.203 Base-Backbone interact. energy: -1.415 local terms energy: -222.835915 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -56.564 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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -661.495228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.495228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.495228 (E_RNA) where: Base-Base interactions energy: -444.890 where: short stacking energy: -185.087 Base-Backbone interact. energy: -0.629 local terms energy: -215.976312 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -595.483167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483167 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.242 local terms energy: -185.608956 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -531.803500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.803500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.803500 (E_RNA) where: Base-Base interactions energy: -324.640 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.523 local terms energy: -206.639939 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -51.384 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -487.602033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.602033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.602033 (E_RNA) where: Base-Base interactions energy: -303.497 where: short stacking energy: -137.928 Base-Backbone interact. energy: -1.687 local terms energy: -182.418203 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -37.927 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -227.428997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.428997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.428997 (E_RNA) where: Base-Base interactions energy: -112.099 where: short stacking energy: -51.727 Base-Backbone interact. energy: 4.618 local terms energy: -119.948302 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: 9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -179.899919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.899919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.899919 (E_RNA) where: Base-Base interactions energy: -51.722 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.411 local terms energy: -127.766123 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: 5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -230.166419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.166419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.166419 (E_RNA) where: Base-Base interactions energy: -99.995 where: short stacking energy: -55.070 Base-Backbone interact. energy: 0.050 local terms energy: -130.221506 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -23.271 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: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -770.157709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.157709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.157709 (E_RNA) where: Base-Base interactions energy: -521.819 where: short stacking energy: -222.225 Base-Backbone interact. energy: -4.066 local terms energy: -244.273405 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -72.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -716.138374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.138374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.138374 (E_RNA) where: Base-Base interactions energy: -484.272 where: short stacking energy: -206.744 Base-Backbone interact. energy: -1.042 local terms energy: -230.824022 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -700.855927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.855927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.855927 (E_RNA) where: Base-Base interactions energy: -483.291 where: short stacking energy: -200.201 Base-Backbone interact. energy: -1.314 local terms energy: -216.250974 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -643.333611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.333611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.333611 (E_RNA) where: Base-Base interactions energy: -428.467 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.540 local terms energy: -214.326879 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -581.751506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751506 (E_RNA) where: Base-Base interactions energy: -375.314 where: short stacking energy: -171.707 Base-Backbone interact. energy: 1.937 local terms energy: -208.374150 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -49.766 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -522.070988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.070988 (E_RNA) where: Base-Base interactions energy: -329.061 where: short stacking energy: -155.410 Base-Backbone interact. energy: 1.981 local terms energy: -194.990378 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -468.906118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.906118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.906118 (E_RNA) where: Base-Base interactions energy: -303.387 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.654 local terms energy: -164.865615 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -281.505680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.505680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.505680 (E_RNA) where: Base-Base interactions energy: -145.508 where: short stacking energy: -80.842 Base-Backbone interact. energy: -1.846 local terms energy: -134.152032 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -22.979 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -211.660286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.660286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.660286 (E_RNA) where: Base-Base interactions energy: -77.572 where: short stacking energy: -67.535 Base-Backbone interact. energy: 0.938 local terms energy: -135.026110 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -176.732927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.732927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.732927 (E_RNA) where: Base-Base interactions energy: -51.545 where: short stacking energy: -44.446 Base-Backbone interact. energy: 2.333 local terms energy: -127.521208 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: 3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -750.606383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.606383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.606383 (E_RNA) where: Base-Base interactions energy: -499.595 where: short stacking energy: -206.153 Base-Backbone interact. energy: -3.388 local terms energy: -247.623415 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -71.130 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -727.584613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.584613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.584613 (E_RNA) where: Base-Base interactions energy: -477.262 where: short stacking energy: -207.732 Base-Backbone interact. energy: 0.151 local terms energy: -250.473808 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -715.461747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.461747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.461747 (E_RNA) where: Base-Base interactions energy: -487.765 where: short stacking energy: -202.146 Base-Backbone interact. energy: -1.112 local terms energy: -226.584102 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -652.407179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.407179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.407179 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -197.162 Base-Backbone interact. energy: -0.330 local terms energy: -218.584563 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -614.446439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.446439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.446439 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -164.303 Base-Backbone interact. energy: -1.222 local terms energy: -219.041061 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -27.091 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -525.788589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.788589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.788589 (E_RNA) where: Base-Base interactions energy: -339.187 where: short stacking energy: -140.757 Base-Backbone interact. energy: -1.327 local terms energy: -185.274844 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -31.282 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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -462.657778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.657778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.657778 (E_RNA) where: Base-Base interactions energy: -284.979 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.577 local terms energy: -177.101981 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -32.396 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: 339 Temperature: 1.250000 Total energy: -301.320570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.320570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.320570 (E_RNA) where: Base-Base interactions energy: -139.571 where: short stacking energy: -93.447 Base-Backbone interact. energy: -1.027 local terms energy: -160.723169 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -199.439754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.439754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.439754 (E_RNA) where: Base-Base interactions energy: -64.565 where: short stacking energy: -57.138 Base-Backbone interact. energy: -0.163 local terms energy: -134.711756 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -223.651112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.651112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.651112 (E_RNA) where: Base-Base interactions energy: -92.657 where: short stacking energy: -46.006 Base-Backbone interact. energy: -1.080 local terms energy: -129.913572 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -12.159 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: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -739.375101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.375101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.375101 (E_RNA) where: Base-Base interactions energy: -493.148 where: short stacking energy: -222.512 Base-Backbone interact. energy: -0.750 local terms energy: -245.476847 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -735.169527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.169527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.169527 (E_RNA) where: Base-Base interactions energy: -494.202 where: short stacking energy: -202.612 Base-Backbone interact. energy: -0.741 local terms energy: -240.226137 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -70.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -706.070413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.070413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.070413 (E_RNA) where: Base-Base interactions energy: -472.685 where: short stacking energy: -191.602 Base-Backbone interact. energy: -0.855 local terms energy: -232.530014 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -64.767 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: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -644.908181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.908181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.908181 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -186.076 Base-Backbone interact. energy: -0.604 local terms energy: -224.795844 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -624.281662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.281662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.281662 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -187.831 Base-Backbone interact. energy: 1.244 local terms energy: -222.583855 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -518.231591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.231591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.231591 (E_RNA) where: Base-Base interactions energy: -330.900 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.358 local terms energy: -186.973947 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -41.206 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -464.235694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.235694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.235694 (E_RNA) where: Base-Base interactions energy: -304.684 where: short stacking energy: -107.744 Base-Backbone interact. energy: 0.491 local terms energy: -160.043158 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -297.824668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.824668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.824668 (E_RNA) where: Base-Base interactions energy: -155.389 where: short stacking energy: -84.894 Base-Backbone interact. energy: -1.063 local terms energy: -141.372485 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -212.698459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.698459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.698459 (E_RNA) where: Base-Base interactions energy: -66.379 where: short stacking energy: -66.379 Base-Backbone interact. energy: -0.382 local terms energy: -145.937397 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -3.720 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -203.539421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.539421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.539421 (E_RNA) where: Base-Base interactions energy: -94.068 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.864 local terms energy: -108.606753 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: 1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -746.795661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.795661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.795661 (E_RNA) where: Base-Base interactions energy: -493.153 where: short stacking energy: -223.076 Base-Backbone interact. energy: -0.459 local terms energy: -253.184309 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -76.121 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -728.719424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.719424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.719424 (E_RNA) where: Base-Base interactions energy: -494.118 where: short stacking energy: -200.163 Base-Backbone interact. energy: -0.395 local terms energy: -234.206532 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -66.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -676.747438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.747438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.747438 (E_RNA) where: Base-Base interactions energy: -448.118 where: short stacking energy: -192.789 Base-Backbone interact. energy: 0.063 local terms energy: -228.693046 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -62.394 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -634.479209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.479209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.479209 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -182.048 Base-Backbone interact. energy: -0.180 local terms energy: -205.180515 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -52.977 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -603.290943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.290943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290943 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.502 local terms energy: -201.247633 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -470.362560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.362560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362560 (E_RNA) where: Base-Base interactions energy: -289.184 where: short stacking energy: -128.009 Base-Backbone interact. energy: -1.048 local terms energy: -180.130405 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -35.282 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: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -474.221505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.221505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.221505 (E_RNA) where: Base-Base interactions energy: -306.120 where: short stacking energy: -117.146 Base-Backbone interact. energy: 0.355 local terms energy: -168.457019 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -292.431941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.431941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.431941 (E_RNA) where: Base-Base interactions energy: -131.722 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.580 local terms energy: -160.129897 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -200.015435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.015435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.015435 (E_RNA) where: Base-Base interactions energy: -73.000 where: short stacking energy: -41.638 Base-Backbone interact. energy: -0.805 local terms energy: -126.210583 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: 6.137 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -256.592389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.592389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.592389 (E_RNA) where: Base-Base interactions energy: -121.843 where: short stacking energy: -71.687 Base-Backbone interact. energy: 0.405 local terms energy: -135.155053 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -747.520036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.520036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.520036 (E_RNA) where: Base-Base interactions energy: -504.251 where: short stacking energy: -207.648 Base-Backbone interact. energy: -2.258 local terms energy: -241.011158 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -74.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -753.285856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.285856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.285856 (E_RNA) where: Base-Base interactions energy: -502.058 where: short stacking energy: -231.915 Base-Backbone interact. energy: -2.669 local terms energy: -248.558584 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -73.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -679.487015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.487015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.487015 (E_RNA) where: Base-Base interactions energy: -456.185 where: short stacking energy: -168.210 Base-Backbone interact. energy: 0.195 local terms energy: -223.497218 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -57.806 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: 342 Temperature: 1.050000 Total energy: -629.963783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.963783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.963783 (E_RNA) where: Base-Base interactions energy: -424.472 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.317 local terms energy: -205.174240 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -31.768 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -575.330538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.330538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330538 (E_RNA) where: Base-Base interactions energy: -384.268 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.838 local terms energy: -190.225235 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -504.381340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.381340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.381340 (E_RNA) where: Base-Base interactions energy: -323.322 where: short stacking energy: -132.568 Base-Backbone interact. energy: -2.066 local terms energy: -178.992860 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -474.810559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.810559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.810559 (E_RNA) where: Base-Base interactions energy: -298.226 where: short stacking energy: -134.564 Base-Backbone interact. energy: 0.530 local terms energy: -177.114616 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -287.919930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.919930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.919930 (E_RNA) where: Base-Base interactions energy: -145.288 where: short stacking energy: -68.555 Base-Backbone interact. energy: 0.905 local terms energy: -143.536373 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -298.691471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.691471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.691471 (E_RNA) where: Base-Base interactions energy: -148.085 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.848 local terms energy: -149.759120 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -15.900 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: 342 Temperature: 1.350000 Total energy: -189.132972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.132972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.132972 (E_RNA) where: Base-Base interactions energy: -59.922 where: short stacking energy: -45.145 Base-Backbone interact. energy: -0.800 local terms energy: -128.410905 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: 11.072 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: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -750.259879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.259879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.259879 (E_RNA) where: Base-Base interactions energy: -500.410 where: short stacking energy: -208.148 Base-Backbone interact. energy: -0.725 local terms energy: -249.124870 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -68.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -741.915499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.915499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.915499 (E_RNA) where: Base-Base interactions energy: -492.103 where: short stacking energy: -227.107 Base-Backbone interact. energy: -1.144 local terms energy: -248.668220 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -74.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -692.376487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.376487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.376487 (E_RNA) where: Base-Base interactions energy: -462.930 where: short stacking energy: -198.267 Base-Backbone interact. energy: -0.455 local terms energy: -228.991112 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -634.597925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.597925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.597925 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -178.955 Base-Backbone interact. energy: 2.700 local terms energy: -211.800316 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -564.663197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.663197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.663197 (E_RNA) where: Base-Base interactions energy: -358.914 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.240 local terms energy: -205.509804 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -517.802518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.802518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.802518 (E_RNA) where: Base-Base interactions energy: -327.560 where: short stacking energy: -146.380 Base-Backbone interact. energy: -1.041 local terms energy: -189.201801 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -447.321204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.321204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.321204 (E_RNA) where: Base-Base interactions energy: -289.867 where: short stacking energy: -113.198 Base-Backbone interact. energy: 1.355 local terms energy: -158.808916 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -24.715 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -313.269162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.269162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.269162 (E_RNA) where: Base-Base interactions energy: -173.618 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.337 local terms energy: -139.314107 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -272.532180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.532180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.532180 (E_RNA) where: Base-Base interactions energy: -133.277 where: short stacking energy: -54.953 Base-Backbone interact. energy: 2.823 local terms energy: -142.077743 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -176.271852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.271852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.271852 (E_RNA) where: Base-Base interactions energy: -50.490 where: short stacking energy: -31.200 Base-Backbone interact. energy: -0.450 local terms energy: -125.331252 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: 8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -754.616199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.616199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.616199 (E_RNA) where: Base-Base interactions energy: -522.477 where: short stacking energy: -217.519 Base-Backbone interact. energy: -1.822 local terms energy: -230.316961 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -70.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -736.741741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.741741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.741741 (E_RNA) where: Base-Base interactions energy: -482.180 where: short stacking energy: -230.860 Base-Backbone interact. energy: -2.344 local terms energy: -252.217054 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -71.625 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: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -679.802614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.802614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.802614 (E_RNA) where: Base-Base interactions energy: -453.031 where: short stacking energy: -179.458 Base-Backbone interact. energy: 0.162 local terms energy: -226.934126 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -55.185 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: 344 Temperature: 1.050000 Total energy: -614.922390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.922390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.922390 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -166.286 Base-Backbone interact. energy: 0.552 local terms energy: -211.372037 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -569.306933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.306933 (E_RNA) where: Base-Base interactions energy: -369.902 where: short stacking energy: -157.704 Base-Backbone interact. energy: -1.737 local terms energy: -197.667211 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -497.086643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.086643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.086643 (E_RNA) where: Base-Base interactions energy: -305.880 where: short stacking energy: -138.183 Base-Backbone interact. energy: -1.558 local terms energy: -189.648246 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -454.189587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.189587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.189587 (E_RNA) where: Base-Base interactions energy: -290.620 where: short stacking energy: -113.087 Base-Backbone interact. energy: 1.739 local terms energy: -165.309371 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -301.208750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.208750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.208750 (E_RNA) where: Base-Base interactions energy: -156.203 where: short stacking energy: -93.960 Base-Backbone interact. energy: 0.204 local terms energy: -145.209690 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -197.762673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.762673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.762673 (E_RNA) where: Base-Base interactions energy: -62.325 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.801 local terms energy: -134.636461 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -19.775 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -249.869505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.869505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.869505 (E_RNA) where: Base-Base interactions energy: -120.229 where: short stacking energy: -63.954 Base-Backbone interact. energy: 3.268 local terms energy: -132.908639 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: 4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -761.796711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.796711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.796711 (E_RNA) where: Base-Base interactions energy: -510.671 where: short stacking energy: -195.005 Base-Backbone interact. energy: 0.144 local terms energy: -251.270226 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -74.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -729.772948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.772948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.772948 (E_RNA) where: Base-Base interactions energy: -462.229 where: short stacking energy: -210.956 Base-Backbone interact. energy: -3.192 local terms energy: -264.351378 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -661.383324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.383324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.383324 (E_RNA) where: Base-Base interactions energy: -439.843 where: short stacking energy: -194.020 Base-Backbone interact. energy: -1.078 local terms energy: -220.462067 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -54.605 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -649.099687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.099687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.099687 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -183.706 Base-Backbone interact. energy: -0.218 local terms energy: -224.153647 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -585.458263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.458263 (E_RNA) where: Base-Base interactions energy: -389.971 where: short stacking energy: -154.683 Base-Backbone interact. energy: -1.554 local terms energy: -193.933232 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -503.777232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.777232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.777232 (E_RNA) where: Base-Base interactions energy: -326.131 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.806 local terms energy: -176.840828 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -465.206248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.206248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.206248 (E_RNA) where: Base-Base interactions energy: -286.617 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.846 local terms energy: -177.742962 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -296.443781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.443781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.443781 (E_RNA) where: Base-Base interactions energy: -150.828 where: short stacking energy: -83.174 Base-Backbone interact. energy: 1.228 local terms energy: -146.843956 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -201.843083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.843083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.843083 (E_RNA) where: Base-Base interactions energy: -66.812 where: short stacking energy: -39.575 Base-Backbone interact. energy: -1.457 local terms energy: -133.574060 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: 3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -238.860258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.860258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.860258 (E_RNA) where: Base-Base interactions energy: -122.182 where: short stacking energy: -66.258 Base-Backbone interact. energy: -0.509 local terms energy: -116.169805 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -765.839783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.839783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.839783 (E_RNA) where: Base-Base interactions energy: -512.366 where: short stacking energy: -213.117 Base-Backbone interact. energy: -0.392 local terms energy: -253.082433 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -73.353 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -712.656461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.656461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.656461 (E_RNA) where: Base-Base interactions energy: -474.855 where: short stacking energy: -228.770 Base-Backbone interact. energy: 1.611 local terms energy: -239.412369 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -696.872635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.872635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.872635 (E_RNA) where: Base-Base interactions energy: -462.882 where: short stacking energy: -195.724 Base-Backbone interact. energy: 3.234 local terms energy: -237.224780 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -64.597 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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -655.731491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.731491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.731491 (E_RNA) where: Base-Base interactions energy: -446.087 where: short stacking energy: -183.257 Base-Backbone interact. energy: -0.577 local terms energy: -209.067494 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -585.194727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194727 (E_RNA) where: Base-Base interactions energy: -380.786 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.837 local terms energy: -203.570820 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -535.801217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.801217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801217 (E_RNA) where: Base-Base interactions energy: -359.220 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.177 local terms energy: -176.404847 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -456.607077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.607077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.607077 (E_RNA) where: Base-Base interactions energy: -281.351 where: short stacking energy: -124.255 Base-Backbone interact. energy: -0.772 local terms energy: -174.483810 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -224.589909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.589909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.589909 (E_RNA) where: Base-Base interactions energy: -89.806 where: short stacking energy: -51.183 Base-Backbone interact. energy: -1.414 local terms energy: -133.370093 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: 6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -198.159329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.159329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.159329 (E_RNA) where: Base-Base interactions energy: -76.116 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.034 local terms energy: -122.009871 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: 1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -209.027837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.027837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.027837 (E_RNA) where: Base-Base interactions energy: -69.042 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.708 local terms energy: -139.278006 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -764.055670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.055670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.055670 (E_RNA) where: Base-Base interactions energy: -505.773 where: short stacking energy: -213.897 Base-Backbone interact. energy: -2.936 local terms energy: -255.346341 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -76.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -717.496792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.496792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.496792 (E_RNA) where: Base-Base interactions energy: -467.570 where: short stacking energy: -210.870 Base-Backbone interact. energy: 0.007 local terms energy: -249.933310 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -74.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -704.305011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.305011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.305011 (E_RNA) where: Base-Base interactions energy: -478.530 where: short stacking energy: -196.322 Base-Backbone interact. energy: -3.457 local terms energy: -222.318162 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -664.929129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.929129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.929129 (E_RNA) where: Base-Base interactions energy: -446.478 where: short stacking energy: -178.081 Base-Backbone interact. energy: -1.105 local terms energy: -217.346112 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -601.452334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.452334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452334 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.436 local terms energy: -189.360792 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -513.777094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.777094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.777094 (E_RNA) where: Base-Base interactions energy: -307.501 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.967 local terms energy: -205.309366 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -436.261612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.261612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.261612 (E_RNA) where: Base-Base interactions energy: -261.054 where: short stacking energy: -110.039 Base-Backbone interact. energy: -0.979 local terms energy: -174.227970 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -26.542 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: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -218.951626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.951626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.951626 (E_RNA) where: Base-Base interactions energy: -68.070 where: short stacking energy: -59.879 Base-Backbone interact. energy: 0.621 local terms energy: -151.503396 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -189.596788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.596788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.596788 (E_RNA) where: Base-Base interactions energy: -89.437 where: short stacking energy: -47.133 Base-Backbone interact. energy: 1.559 local terms energy: -101.718986 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: 3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -205.111477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.111477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.111477 (E_RNA) where: Base-Base interactions energy: -81.119 where: short stacking energy: -53.998 Base-Backbone interact. energy: -0.753 local terms energy: -123.239566 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: 2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -756.216235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.216235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.216235 (E_RNA) where: Base-Base interactions energy: -496.920 where: short stacking energy: -209.242 Base-Backbone interact. energy: -5.279 local terms energy: -254.016681 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -74.371 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -717.965285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.965285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.965285 (E_RNA) where: Base-Base interactions energy: -471.596 where: short stacking energy: -212.501 Base-Backbone interact. energy: -0.006 local terms energy: -246.363591 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -68.066 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: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -690.641604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.641604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.641604 (E_RNA) where: Base-Base interactions energy: -477.151 where: short stacking energy: -203.844 Base-Backbone interact. energy: -0.025 local terms energy: -213.466011 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -65.334 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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -646.961997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.961997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.961997 (E_RNA) where: Base-Base interactions energy: -447.255 where: short stacking energy: -181.506 Base-Backbone interact. energy: -1.096 local terms energy: -198.610999 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -51.057 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -550.962931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.962931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.962931 (E_RNA) where: Base-Base interactions energy: -347.082 where: short stacking energy: -150.833 Base-Backbone interact. energy: -2.352 local terms energy: -201.528399 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -524.796383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.796383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.796383 (E_RNA) where: Base-Base interactions energy: -338.469 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.247 local terms energy: -186.080071 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.701 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -461.850370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.850370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.850370 (E_RNA) where: Base-Base interactions energy: -296.015 where: short stacking energy: -134.031 Base-Backbone interact. energy: 2.111 local terms energy: -167.947064 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -24.291 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: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -215.352316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.352316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.352316 (E_RNA) where: Base-Base interactions energy: -74.359 where: short stacking energy: -62.989 Base-Backbone interact. energy: 7.122 local terms energy: -148.115570 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -197.920686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.920686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.920686 (E_RNA) where: Base-Base interactions energy: -69.761 where: short stacking energy: -58.869 Base-Backbone interact. energy: -1.714 local terms energy: -126.445432 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: 1.476 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -179.958279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.958279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.958279 (E_RNA) where: Base-Base interactions energy: -81.376 where: short stacking energy: -53.786 Base-Backbone interact. energy: -1.144 local terms energy: -97.437722 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: 6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -740.014060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.014060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.014060 (E_RNA) where: Base-Base interactions energy: -496.946 where: short stacking energy: -194.873 Base-Backbone interact. energy: 1.745 local terms energy: -244.812707 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -73.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -709.563593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.563593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.563593 (E_RNA) where: Base-Base interactions energy: -467.323 where: short stacking energy: -200.701 Base-Backbone interact. energy: -0.323 local terms energy: -241.917654 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -73.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -716.736654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.736654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.736654 (E_RNA) where: Base-Base interactions energy: -468.663 where: short stacking energy: -192.656 Base-Backbone interact. energy: -1.698 local terms energy: -246.375415 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -65.138 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -636.143298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.143298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.143298 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -176.882 Base-Backbone interact. energy: 0.122 local terms energy: -212.801923 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -563.323561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.323561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323561 (E_RNA) where: Base-Base interactions energy: -354.436 where: short stacking energy: -149.245 Base-Backbone interact. energy: 0.072 local terms energy: -208.959216 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -560.509561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509561 (E_RNA) where: Base-Base interactions energy: -360.258 where: short stacking energy: -155.035 Base-Backbone interact. energy: -1.218 local terms energy: -199.033962 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.799 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -477.441781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.441781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.441781 (E_RNA) where: Base-Base interactions energy: -291.547 where: short stacking energy: -115.716 Base-Backbone interact. energy: -2.015 local terms energy: -183.878937 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -226.328381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.328381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.328381 (E_RNA) where: Base-Base interactions energy: -86.665 where: short stacking energy: -66.507 Base-Backbone interact. energy: 1.190 local terms energy: -140.853711 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -4.045 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: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -212.089411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.089411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.089411 (E_RNA) where: Base-Base interactions energy: -88.905 where: short stacking energy: -61.333 Base-Backbone interact. energy: -1.240 local terms energy: -121.944521 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -204.998286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.998286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.998286 (E_RNA) where: Base-Base interactions energy: -66.778 where: short stacking energy: -65.675 Base-Backbone interact. energy: 3.098 local terms energy: -141.318317 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -17.190 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: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -762.072906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.072906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.072906 (E_RNA) where: Base-Base interactions energy: -517.255 where: short stacking energy: -202.407 Base-Backbone interact. energy: -0.633 local terms energy: -244.184884 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -697.355309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.355309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.355309 (E_RNA) where: Base-Base interactions energy: -460.215 where: short stacking energy: -200.622 Base-Backbone interact. energy: -0.671 local terms energy: -236.469744 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -69.685 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: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -718.094727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.094727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.094727 (E_RNA) where: Base-Base interactions energy: -488.673 where: short stacking energy: -205.832 Base-Backbone interact. energy: 1.888 local terms energy: -231.309488 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -643.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.389531 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -177.770 Base-Backbone interact. energy: -1.089 local terms energy: -221.040148 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -56.702 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -572.779924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.779924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779924 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.554 local terms energy: -222.910079 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -58.244 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -534.973669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.973669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.973669 (E_RNA) where: Base-Base interactions energy: -331.553 where: short stacking energy: -146.925 Base-Backbone interact. energy: -1.322 local terms energy: -202.098861 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -460.529670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.529670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.529670 (E_RNA) where: Base-Base interactions energy: -279.262 where: short stacking energy: -129.994 Base-Backbone interact. energy: -0.470 local terms energy: -180.797432 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -220.860842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.860842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.860842 (E_RNA) where: Base-Base interactions energy: -73.914 where: short stacking energy: -63.809 Base-Backbone interact. energy: -1.008 local terms energy: -145.939005 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -218.536238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.536238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.536238 (E_RNA) where: Base-Base interactions energy: -63.085 where: short stacking energy: -44.074 Base-Backbone interact. energy: -1.093 local terms energy: -154.358983 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: 2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -193.592996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.592996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.592996 (E_RNA) where: Base-Base interactions energy: -70.023 where: short stacking energy: -36.314 Base-Backbone interact. energy: 0.796 local terms energy: -124.366622 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: 6.533 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: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -750.169332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.169332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.169332 (E_RNA) where: Base-Base interactions energy: -509.633 where: short stacking energy: -227.928 Base-Backbone interact. energy: -1.003 local terms energy: -239.532872 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -729.597600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.597600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.597600 (E_RNA) where: Base-Base interactions energy: -491.973 where: short stacking energy: -205.150 Base-Backbone interact. energy: 0.892 local terms energy: -238.517258 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -695.643667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.643667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.643667 (E_RNA) where: Base-Base interactions energy: -458.629 where: short stacking energy: -203.348 Base-Backbone interact. energy: -0.397 local terms energy: -236.618171 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -70.724 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -640.068113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.068113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.068113 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -182.401 Base-Backbone interact. energy: 1.806 local terms energy: -221.381187 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -51.510 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -547.071072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.071072 (E_RNA) where: Base-Base interactions energy: -335.562 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.103 local terms energy: -211.406425 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -29.728 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -526.916158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.916158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.916158 (E_RNA) where: Base-Base interactions energy: -325.124 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.978 local terms energy: -200.814109 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -37.125 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: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -440.723004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.723004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.723004 (E_RNA) where: Base-Base interactions energy: -277.316 where: short stacking energy: -129.660 Base-Backbone interact. energy: -0.763 local terms energy: -162.643941 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -26.421 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -240.003938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.003938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.003938 (E_RNA) where: Base-Base interactions energy: -83.198 where: short stacking energy: -56.840 Base-Backbone interact. energy: -0.618 local terms energy: -156.188549 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -218.957391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.957391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.957391 (E_RNA) where: Base-Base interactions energy: -81.906 where: short stacking energy: -55.892 Base-Backbone interact. energy: 0.710 local terms energy: -137.760967 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -203.096464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.096464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.096464 (E_RNA) where: Base-Base interactions energy: -69.033 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.078 local terms energy: -133.985842 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: 8.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -755.826282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.826282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.826282 (E_RNA) where: Base-Base interactions energy: -503.402 where: short stacking energy: -209.566 Base-Backbone interact. energy: -0.244 local terms energy: -252.179857 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -69.611 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -731.664883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.664883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.664883 (E_RNA) where: Base-Base interactions energy: -493.607 where: short stacking energy: -212.973 Base-Backbone interact. energy: -0.131 local terms energy: -237.926902 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -69.174 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -692.359696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.359696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.359696 (E_RNA) where: Base-Base interactions energy: -452.947 where: short stacking energy: -195.277 Base-Backbone interact. energy: -1.066 local terms energy: -238.347038 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -651.779687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.779687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.779687 (E_RNA) where: Base-Base interactions energy: -427.488 where: short stacking energy: -179.601 Base-Backbone interact. energy: -0.899 local terms energy: -223.392517 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -556.536870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.536870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.536870 (E_RNA) where: Base-Base interactions energy: -368.811 where: short stacking energy: -156.610 Base-Backbone interact. energy: 0.128 local terms energy: -187.853638 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -543.843682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.843682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.843682 (E_RNA) where: Base-Base interactions energy: -360.468 where: short stacking energy: -144.827 Base-Backbone interact. energy: 0.727 local terms energy: -184.101826 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -48.791 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -436.901659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.901659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.901659 (E_RNA) where: Base-Base interactions energy: -281.484 where: short stacking energy: -139.390 Base-Backbone interact. energy: -0.573 local terms energy: -154.844338 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -27.994 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: 352 Temperature: 1.250000 Total energy: -214.730405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.730405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.730405 (E_RNA) where: Base-Base interactions energy: -83.656 where: short stacking energy: -69.156 Base-Backbone interact. energy: -0.852 local terms energy: -130.222755 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -4.573 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: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -253.521676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.521676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.521676 (E_RNA) where: Base-Base interactions energy: -113.400 where: short stacking energy: -57.911 Base-Backbone interact. energy: -0.631 local terms energy: -139.489768 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -6.928 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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -186.530813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.530813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.530813 (E_RNA) where: Base-Base interactions energy: -66.080 where: short stacking energy: -40.329 Base-Backbone interact. energy: -1.248 local terms energy: -119.202989 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: 14.267 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -757.930736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.930736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.930736 (E_RNA) where: Base-Base interactions energy: -504.878 where: short stacking energy: -206.713 Base-Backbone interact. energy: -1.373 local terms energy: -251.678972 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -728.048213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.048213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.048213 (E_RNA) where: Base-Base interactions energy: -489.761 where: short stacking energy: -201.628 Base-Backbone interact. energy: -1.707 local terms energy: -236.579828 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -68.515 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -691.271009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.271009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.271009 (E_RNA) where: Base-Base interactions energy: -459.352 where: short stacking energy: -202.288 Base-Backbone interact. energy: -0.573 local terms energy: -231.346800 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -668.980879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.980879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.980879 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -194.607 Base-Backbone interact. energy: -2.460 local terms energy: -223.550301 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -60.439 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -591.686652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686652 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -182.786 Base-Backbone interact. energy: -1.740 local terms energy: -207.047151 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -57.207 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -513.857828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.857828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.857828 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.262 local terms energy: -205.914382 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -36.296 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: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -400.957312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.957312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.957312 (E_RNA) where: Base-Base interactions energy: -249.418 where: short stacking energy: -104.480 Base-Backbone interact. energy: 0.466 local terms energy: -152.005031 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -231.813298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.813298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.813298 (E_RNA) where: Base-Base interactions energy: -96.164 where: short stacking energy: -55.189 Base-Backbone interact. energy: -1.129 local terms energy: -134.519727 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -191.227312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.227312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.227312 (E_RNA) where: Base-Base interactions energy: -67.074 where: short stacking energy: -48.734 Base-Backbone interact. energy: -1.027 local terms energy: -123.126798 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: 10.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -182.065048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.065048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.065048 (E_RNA) where: Base-Base interactions energy: -62.167 where: short stacking energy: -34.507 Base-Backbone interact. energy: -1.057 local terms energy: -118.841620 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: 9.714 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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -779.456381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.456381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.456381 (E_RNA) where: Base-Base interactions energy: -527.773 where: short stacking energy: -218.347 Base-Backbone interact. energy: -1.385 local terms energy: -250.298139 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -78.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -738.226646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.226646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.226646 (E_RNA) where: Base-Base interactions energy: -494.757 where: short stacking energy: -215.874 Base-Backbone interact. energy: -1.421 local terms energy: -242.048821 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -691.168756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.168756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.168756 (E_RNA) where: Base-Base interactions energy: -453.250 where: short stacking energy: -199.525 Base-Backbone interact. energy: -0.290 local terms energy: -237.628445 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -69.510 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -680.185969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.185969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.185969 (E_RNA) where: Base-Base interactions energy: -445.098 where: short stacking energy: -190.084 Base-Backbone interact. energy: -1.011 local terms energy: -234.077006 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -527.282435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.282435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.282435 (E_RNA) where: Base-Base interactions energy: -329.718 where: short stacking energy: -150.178 Base-Backbone interact. energy: 0.491 local terms energy: -198.055197 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -534.574072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.574072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.574072 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -155.615 Base-Backbone interact. energy: 0.991 local terms energy: -196.067852 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -462.046572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.046572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.046572 (E_RNA) where: Base-Base interactions energy: -275.642 where: short stacking energy: -115.494 Base-Backbone interact. energy: -1.010 local terms energy: -185.393810 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -239.526411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.526411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.526411 (E_RNA) where: Base-Base interactions energy: -88.698 where: short stacking energy: -63.800 Base-Backbone interact. energy: -1.900 local terms energy: -148.928463 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -221.083728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.083728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.083728 (E_RNA) where: Base-Base interactions energy: -98.812 where: short stacking energy: -77.296 Base-Backbone interact. energy: -1.317 local terms energy: -120.955099 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -191.978507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.978507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.978507 (E_RNA) where: Base-Base interactions energy: -71.882 where: short stacking energy: -46.812 Base-Backbone interact. energy: -0.872 local terms energy: -119.224844 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: 5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -761.184612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.184612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.184612 (E_RNA) where: Base-Base interactions energy: -523.029 where: short stacking energy: -208.385 Base-Backbone interact. energy: 0.067 local terms energy: -238.222625 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -74.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -726.796610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.796610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.796610 (E_RNA) where: Base-Base interactions energy: -485.258 where: short stacking energy: -196.402 Base-Backbone interact. energy: -2.254 local terms energy: -239.284183 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -720.384481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.384481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.384481 (E_RNA) where: Base-Base interactions energy: -478.673 where: short stacking energy: -215.773 Base-Backbone interact. energy: -1.274 local terms energy: -240.436997 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -70.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -639.416591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.416591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.416591 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.546 local terms energy: -230.577178 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -57.432 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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -552.612009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.612009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.612009 (E_RNA) where: Base-Base interactions energy: -341.717 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.527 local terms energy: -210.367792 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.235 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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -567.533142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533142 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -154.744 Base-Backbone interact. energy: -1.306 local terms energy: -196.054931 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -453.762522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.762522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.762522 (E_RNA) where: Base-Base interactions energy: -275.375 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.623 local terms energy: -177.764711 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -22.112 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -241.625239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.625239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.625239 (E_RNA) where: Base-Base interactions energy: -111.092 where: short stacking energy: -67.512 Base-Backbone interact. energy: 0.517 local terms energy: -131.050167 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: 1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -207.800142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.800142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.800142 (E_RNA) where: Base-Base interactions energy: -80.083 where: short stacking energy: -67.736 Base-Backbone interact. energy: 5.802 local terms energy: -133.518924 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -220.800236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.800236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.800236 (E_RNA) where: Base-Base interactions energy: -79.398 where: short stacking energy: -54.031 Base-Backbone interact. energy: 0.182 local terms energy: -141.584733 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: 3.487 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -760.775931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.775931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.775931 (E_RNA) where: Base-Base interactions energy: -523.198 where: short stacking energy: -208.313 Base-Backbone interact. energy: -1.016 local terms energy: -236.562273 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -69.628 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -728.281280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.281280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.281280 (E_RNA) where: Base-Base interactions energy: -493.947 where: short stacking energy: -203.997 Base-Backbone interact. energy: -0.849 local terms energy: -233.484989 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -698.798343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.798343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.798343 (E_RNA) where: Base-Base interactions energy: -465.367 where: short stacking energy: -211.143 Base-Backbone interact. energy: -1.081 local terms energy: -232.350233 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -62.994 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -640.096954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.096954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.096954 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -182.795 Base-Backbone interact. energy: -0.795 local terms energy: -220.127648 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -557.261691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.261691 (E_RNA) where: Base-Base interactions energy: -353.630 where: short stacking energy: -178.227 Base-Backbone interact. energy: -0.840 local terms energy: -202.791169 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -548.560832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.560832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.560832 (E_RNA) where: Base-Base interactions energy: -358.444 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.306 local terms energy: -189.811620 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -42.110 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -479.598199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.598199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.598199 (E_RNA) where: Base-Base interactions energy: -317.397 where: short stacking energy: -136.200 Base-Backbone interact. energy: -1.015 local terms energy: -161.185770 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -219.855959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.855959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.855959 (E_RNA) where: Base-Base interactions energy: -80.115 where: short stacking energy: -42.762 Base-Backbone interact. energy: -0.418 local terms energy: -139.323346 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: 5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -190.941668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.941668 (E_RNA) where: Base-Base interactions energy: -59.331 where: short stacking energy: -46.653 Base-Backbone interact. energy: 2.262 local terms energy: -133.872533 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: 6.676 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -187.102098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.102098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.102098 (E_RNA) where: Base-Base interactions energy: -55.015 where: short stacking energy: -42.493 Base-Backbone interact. energy: -0.671 local terms energy: -131.416298 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: 6.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -770.396509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.396509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.396509 (E_RNA) where: Base-Base interactions energy: -521.161 where: short stacking energy: -223.527 Base-Backbone interact. energy: -0.067 local terms energy: -249.168003 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -74.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -717.076889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.076889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.076889 (E_RNA) where: Base-Base interactions energy: -488.599 where: short stacking energy: -207.385 Base-Backbone interact. energy: -2.612 local terms energy: -225.866052 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -686.390287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.390287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.390287 (E_RNA) where: Base-Base interactions energy: -452.522 where: short stacking energy: -189.067 Base-Backbone interact. energy: -1.290 local terms energy: -232.578567 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -653.298365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.298365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.298365 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -204.290 Base-Backbone interact. energy: -0.734 local terms energy: -211.804325 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -560.809738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.809738 (E_RNA) where: Base-Base interactions energy: -363.983 where: short stacking energy: -153.903 Base-Backbone interact. energy: -1.293 local terms energy: -195.533922 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -610.178719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.178719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.178719 (E_RNA) where: Base-Base interactions energy: -400.160 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.977 local terms energy: -209.042299 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -438.159924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.159924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.159924 (E_RNA) where: Base-Base interactions energy: -265.429 where: short stacking energy: -115.917 Base-Backbone interact. energy: 3.936 local terms energy: -176.667600 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -238.180215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.180215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.180215 (E_RNA) where: Base-Base interactions energy: -89.796 where: short stacking energy: -67.672 Base-Backbone interact. energy: -0.297 local terms energy: -148.087147 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -212.113721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.113721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.113721 (E_RNA) where: Base-Base interactions energy: -63.360 where: short stacking energy: -61.789 Base-Backbone interact. energy: 0.635 local terms energy: -149.389535 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -19.838 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: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -192.283972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.283972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.283972 (E_RNA) where: Base-Base interactions energy: -69.459 where: short stacking energy: -54.569 Base-Backbone interact. energy: 3.551 local terms energy: -126.375383 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: 1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -735.990160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.990160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.990160 (E_RNA) where: Base-Base interactions energy: -492.125 where: short stacking energy: -204.844 Base-Backbone interact. energy: -1.508 local terms energy: -242.357818 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -64.347 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: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -734.286411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.286411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.286411 (E_RNA) where: Base-Base interactions energy: -490.062 where: short stacking energy: -204.357 Base-Backbone interact. energy: -1.676 local terms energy: -242.548188 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -702.320219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.320219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.320219 (E_RNA) where: Base-Base interactions energy: -456.624 where: short stacking energy: -190.791 Base-Backbone interact. energy: -0.399 local terms energy: -245.296549 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -64.021 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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -642.579514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.579514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.579514 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -172.115 Base-Backbone interact. energy: -1.465 local terms energy: -235.770985 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -56.981 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: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -620.830269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.830269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.830269 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -182.699 Base-Backbone interact. energy: -0.070 local terms energy: -206.447767 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -52.005 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: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -512.022986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.022986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.022986 (E_RNA) where: Base-Base interactions energy: -327.923 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.195 local terms energy: -183.905248 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -384.004971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.004971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.004971 (E_RNA) where: Base-Base interactions energy: -239.093 where: short stacking energy: -107.680 Base-Backbone interact. energy: 0.845 local terms energy: -145.756839 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -17.592 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -255.747588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.747588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.747588 (E_RNA) where: Base-Base interactions energy: -121.948 where: short stacking energy: -80.261 Base-Backbone interact. energy: 0.266 local terms energy: -134.065316 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -1.294 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: 358 Temperature: 1.300000 Total energy: -242.166764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.166764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.166764 (E_RNA) where: Base-Base interactions energy: -103.658 where: short stacking energy: -76.869 Base-Backbone interact. energy: -0.526 local terms energy: -137.982382 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -187.003503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.003503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.003503 (E_RNA) where: Base-Base interactions energy: -53.489 where: short stacking energy: -44.648 Base-Backbone interact. energy: -2.720 local terms energy: -130.793616 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: 3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -740.063730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.063730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.063730 (E_RNA) where: Base-Base interactions energy: -492.822 where: short stacking energy: -205.793 Base-Backbone interact. energy: -1.164 local terms energy: -246.077498 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -66.108 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -719.520842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.520842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.520842 (E_RNA) where: Base-Base interactions energy: -477.173 where: short stacking energy: -217.345 Base-Backbone interact. energy: 0.563 local terms energy: -242.911114 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -70.959 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -718.404973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.404973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.404973 (E_RNA) where: Base-Base interactions energy: -486.921 where: short stacking energy: -189.431 Base-Backbone interact. energy: 0.764 local terms energy: -232.248395 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -63.935 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -634.845535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.845535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.845535 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -189.835 Base-Backbone interact. energy: -0.279 local terms energy: -196.639630 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -58.759 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -619.083672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.083672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.083672 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.417 local terms energy: -211.644322 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -544.440461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.440461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.440461 (E_RNA) where: Base-Base interactions energy: -339.663 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.271 local terms energy: -204.506809 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -417.186366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.186366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.186366 (E_RNA) where: Base-Base interactions energy: -256.331 where: short stacking energy: -114.315 Base-Backbone interact. energy: 1.829 local terms energy: -162.684345 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -218.247543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.247543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.247543 (E_RNA) where: Base-Base interactions energy: -90.342 where: short stacking energy: -54.234 Base-Backbone interact. energy: 1.470 local terms energy: -129.375787 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: 5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -192.092179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.092179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.092179 (E_RNA) where: Base-Base interactions energy: -56.786 where: short stacking energy: -38.568 Base-Backbone interact. energy: -0.527 local terms energy: -134.779584 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: 6.164 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -226.117283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.117283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.117283 (E_RNA) where: Base-Base interactions energy: -66.239 where: short stacking energy: -62.332 Base-Backbone interact. energy: -0.667 local terms energy: -159.211259 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -745.982711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.982711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.982711 (E_RNA) where: Base-Base interactions energy: -492.306 where: short stacking energy: -205.603 Base-Backbone interact. energy: -0.667 local terms energy: -253.009692 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -75.798 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -719.126205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.126205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.126205 (E_RNA) where: Base-Base interactions energy: -489.110 where: short stacking energy: -220.980 Base-Backbone interact. energy: -0.777 local terms energy: -229.239753 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -66.459 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: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -728.711257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.711257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.711257 (E_RNA) where: Base-Base interactions energy: -500.503 where: short stacking energy: -209.419 Base-Backbone interact. energy: -0.696 local terms energy: -227.511991 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -610.980801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.980801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.980801 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.370 local terms energy: -216.355445 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -625.987116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.987116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.987116 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.183 local terms energy: -214.014577 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -536.597470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.597470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.597470 (E_RNA) where: Base-Base interactions energy: -346.447 where: short stacking energy: -136.041 Base-Backbone interact. energy: -3.311 local terms energy: -186.839804 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -42.113 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -446.561036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.561036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.561036 (E_RNA) where: Base-Base interactions energy: -275.480 where: short stacking energy: -136.508 Base-Backbone interact. energy: 0.565 local terms energy: -171.646089 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -30.561 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: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -239.504437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.504437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.504437 (E_RNA) where: Base-Base interactions energy: -101.966 where: short stacking energy: -73.077 Base-Backbone interact. energy: -0.098 local terms energy: -137.440478 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -208.226650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.226650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.226650 (E_RNA) where: Base-Base interactions energy: -83.355 where: short stacking energy: -56.058 Base-Backbone interact. energy: 0.867 local terms energy: -125.738498 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: 13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -196.502414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.502414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.502414 (E_RNA) where: Base-Base interactions energy: -52.602 where: short stacking energy: -47.460 Base-Backbone interact. energy: -0.591 local terms energy: -143.309631 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -739.235097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.235097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.235097 (E_RNA) where: Base-Base interactions energy: -478.083 where: short stacking energy: -209.698 Base-Backbone interact. energy: -0.972 local terms energy: -260.181072 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -71.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -726.543665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.543665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.543665 (E_RNA) where: Base-Base interactions energy: -474.423 where: short stacking energy: -199.369 Base-Backbone interact. energy: -1.432 local terms energy: -250.688368 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -746.585552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.585552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.585552 (E_RNA) where: Base-Base interactions energy: -495.945 where: short stacking energy: -207.689 Base-Backbone interact. energy: 0.314 local terms energy: -250.954347 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -73.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -665.748224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.748224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.748224 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -196.802 Base-Backbone interact. energy: -0.190 local terms energy: -232.321182 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -596.614209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614209 (E_RNA) where: Base-Base interactions energy: -400.447 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.728 local terms energy: -195.439560 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -534.182781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.182781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.182781 (E_RNA) where: Base-Base interactions energy: -340.535 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.223 local terms energy: -193.424189 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.242 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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -431.048269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.048269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.048269 (E_RNA) where: Base-Base interactions energy: -249.640 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.454 local terms energy: -180.954591 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -21.678 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: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -222.003860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.003860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.003860 (E_RNA) where: Base-Base interactions energy: -73.119 where: short stacking energy: -59.986 Base-Backbone interact. energy: -0.101 local terms energy: -148.783325 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -7.428 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: 361 Temperature: 1.300000 Total energy: -201.483371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.483371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.483371 (E_RNA) where: Base-Base interactions energy: -72.238 where: short stacking energy: -60.289 Base-Backbone interact. energy: -1.167 local terms energy: -128.078271 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -21.992 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -183.059330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.059330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.059330 (E_RNA) where: Base-Base interactions energy: -69.319 where: short stacking energy: -51.274 Base-Backbone interact. energy: -0.637 local terms energy: -113.103066 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: 8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -729.717767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.717767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.717767 (E_RNA) where: Base-Base interactions energy: -472.229 where: short stacking energy: -209.220 Base-Backbone interact. energy: -0.570 local terms energy: -256.918594 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -716.024847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.024847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.024847 (E_RNA) where: Base-Base interactions energy: -487.335 where: short stacking energy: -197.495 Base-Backbone interact. energy: 0.449 local terms energy: -229.138896 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -64.424 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -718.843532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.843532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.843532 (E_RNA) where: Base-Base interactions energy: -482.435 where: short stacking energy: -200.983 Base-Backbone interact. energy: 1.023 local terms energy: -237.431499 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -67.776 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -687.572398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.572398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.572398 (E_RNA) where: Base-Base interactions energy: -457.408 where: short stacking energy: -202.458 Base-Backbone interact. energy: 1.869 local terms energy: -232.033621 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -68.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -592.563929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.563929 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.519 local terms energy: -208.828127 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -553.563908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.563908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.563908 (E_RNA) where: Base-Base interactions energy: -332.667 where: short stacking energy: -147.038 Base-Backbone interact. energy: -0.622 local terms energy: -220.275463 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -45.308 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -444.084469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.084469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.084469 (E_RNA) where: Base-Base interactions energy: -265.722 where: short stacking energy: -132.507 Base-Backbone interact. energy: -1.227 local terms energy: -177.135348 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -207.193745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.193745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.193745 (E_RNA) where: Base-Base interactions energy: -68.126 where: short stacking energy: -59.980 Base-Backbone interact. energy: -1.189 local terms energy: -137.878644 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: 2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -219.069664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.069664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.069664 (E_RNA) where: Base-Base interactions energy: -73.114 where: short stacking energy: -64.130 Base-Backbone interact. energy: -1.826 local terms energy: -144.130200 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -4.803 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: 362 Temperature: 1.350000 Total energy: -212.742730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.742730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.742730 (E_RNA) where: Base-Base interactions energy: -84.753 where: short stacking energy: -56.199 Base-Backbone interact. energy: -0.623 local terms energy: -127.366456 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -724.038707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.038707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.038707 (E_RNA) where: Base-Base interactions energy: -478.017 where: short stacking energy: -207.419 Base-Backbone interact. energy: -0.850 local terms energy: -245.171743 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -735.566582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.566582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.566582 (E_RNA) where: Base-Base interactions energy: -505.549 where: short stacking energy: -209.774 Base-Backbone interact. energy: -0.356 local terms energy: -229.661822 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -713.497178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.497178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.497178 (E_RNA) where: Base-Base interactions energy: -498.572 where: short stacking energy: -204.338 Base-Backbone interact. energy: 1.435 local terms energy: -216.360188 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -599.252108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252108 (E_RNA) where: Base-Base interactions energy: -393.431 where: short stacking energy: -181.812 Base-Backbone interact. energy: -0.580 local terms energy: -205.241927 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -676.299255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.299255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.299255 (E_RNA) where: Base-Base interactions energy: -447.490 where: short stacking energy: -199.371 Base-Backbone interact. energy: 2.159 local terms energy: -230.968016 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -68.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -535.783145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.783145 (E_RNA) where: Base-Base interactions energy: -355.997 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.451 local terms energy: -179.335689 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -471.705612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.705612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.705612 (E_RNA) where: Base-Base interactions energy: -293.925 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.418 local terms energy: -177.362675 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -223.922733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.922733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.922733 (E_RNA) where: Base-Base interactions energy: -85.824 where: short stacking energy: -76.063 Base-Backbone interact. energy: -0.615 local terms energy: -137.483016 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -215.900519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.900519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.900519 (E_RNA) where: Base-Base interactions energy: -65.222 where: short stacking energy: -64.062 Base-Backbone interact. energy: -0.566 local terms energy: -150.112198 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -187.157248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.157248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.157248 (E_RNA) where: Base-Base interactions energy: -49.447 where: short stacking energy: -45.894 Base-Backbone interact. energy: -1.178 local terms energy: -136.531798 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: 9.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -740.821949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.821949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.821949 (E_RNA) where: Base-Base interactions energy: -474.735 where: short stacking energy: -212.384 Base-Backbone interact. energy: -0.840 local terms energy: -265.247815 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -73.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -709.727587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.727587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.727587 (E_RNA) where: Base-Base interactions energy: -465.489 where: short stacking energy: -202.687 Base-Backbone interact. energy: -0.434 local terms energy: -243.804537 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -66.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -724.507674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.507674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.507674 (E_RNA) where: Base-Base interactions energy: -484.455 where: short stacking energy: -202.793 Base-Backbone interact. energy: -0.476 local terms energy: -239.576892 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -62.720 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -629.803593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.803593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.803593 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -173.691 Base-Backbone interact. energy: -1.247 local terms energy: -214.420875 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -687.040187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.040187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.040187 (E_RNA) where: Base-Base interactions energy: -449.292 where: short stacking energy: -192.301 Base-Backbone interact. energy: -0.266 local terms energy: -237.481661 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -550.008468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.008468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008468 (E_RNA) where: Base-Base interactions energy: -353.136 where: short stacking energy: -161.922 Base-Backbone interact. energy: -1.334 local terms energy: -195.538001 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -483.018620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.018620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.018620 (E_RNA) where: Base-Base interactions energy: -301.197 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.119 local terms energy: -181.702612 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -226.067428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.067428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.067428 (E_RNA) where: Base-Base interactions energy: -80.501 where: short stacking energy: -62.162 Base-Backbone interact. energy: -0.302 local terms energy: -145.264821 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -5.707 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: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -209.456516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.456516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.456516 (E_RNA) where: Base-Base interactions energy: -67.902 where: short stacking energy: -53.030 Base-Backbone interact. energy: -1.081 local terms energy: -140.473429 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -186.941448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.941448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.941448 (E_RNA) where: Base-Base interactions energy: -82.162 where: short stacking energy: -47.179 Base-Backbone interact. energy: 1.238 local terms energy: -106.017618 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: 6.064 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: 365 Temperature: 0.900000 Total energy: -710.609854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.609854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.609854 (E_RNA) where: Base-Base interactions energy: -470.238 where: short stacking energy: -204.277 Base-Backbone interact. energy: -0.394 local terms energy: -239.977915 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -68.634 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: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -739.722992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.722992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.722992 (E_RNA) where: Base-Base interactions energy: -494.689 where: short stacking energy: -199.221 Base-Backbone interact. energy: 0.036 local terms energy: -245.069698 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -734.973548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.973548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.973548 (E_RNA) where: Base-Base interactions energy: -493.602 where: short stacking energy: -201.877 Base-Backbone interact. energy: -0.598 local terms energy: -240.773402 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -709.974967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.974967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.974967 (E_RNA) where: Base-Base interactions energy: -478.208 where: short stacking energy: -209.160 Base-Backbone interact. energy: 0.226 local terms energy: -231.992400 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -614.196313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.196313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.196313 (E_RNA) where: Base-Base interactions energy: -408.836 where: short stacking energy: -171.026 Base-Backbone interact. energy: 0.362 local terms energy: -205.722395 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -57.837 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -537.255121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.255121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.255121 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.508 local terms energy: -202.005706 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -32.987 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -475.766936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.766936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.766936 (E_RNA) where: Base-Base interactions energy: -305.629 where: short stacking energy: -126.006 Base-Backbone interact. energy: -0.778 local terms energy: -169.359957 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -222.678217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.678217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.678217 (E_RNA) where: Base-Base interactions energy: -89.476 where: short stacking energy: -71.047 Base-Backbone interact. energy: 1.900 local terms energy: -135.101523 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -207.345787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.345787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.345787 (E_RNA) where: Base-Base interactions energy: -62.400 where: short stacking energy: -49.304 Base-Backbone interact. energy: -0.257 local terms energy: -144.688574 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: 6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -192.196161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.196161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.196161 (E_RNA) where: Base-Base interactions energy: -76.822 where: short stacking energy: -29.302 Base-Backbone interact. energy: -1.009 local terms energy: -114.364949 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: 5.154 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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -735.103929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.103929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.103929 (E_RNA) where: Base-Base interactions energy: -499.807 where: short stacking energy: -205.304 Base-Backbone interact. energy: 0.386 local terms energy: -235.683117 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -709.036839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.036839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.036839 (E_RNA) where: Base-Base interactions energy: -469.662 where: short stacking energy: -208.640 Base-Backbone interact. energy: -0.232 local terms energy: -239.142597 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -69.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -722.444499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.444499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.444499 (E_RNA) where: Base-Base interactions energy: -487.136 where: short stacking energy: -208.721 Base-Backbone interact. energy: -0.685 local terms energy: -234.622944 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -696.665002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.665002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.665002 (E_RNA) where: Base-Base interactions energy: -460.942 where: short stacking energy: -198.483 Base-Backbone interact. energy: -1.007 local terms energy: -234.716064 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -69.117 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -588.366119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366119 (E_RNA) where: Base-Base interactions energy: -393.598 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.468 local terms energy: -194.300227 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.414 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -496.713818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.713818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.713818 (E_RNA) where: Base-Base interactions energy: -310.296 where: short stacking energy: -121.335 Base-Backbone interact. energy: -1.255 local terms energy: -185.163157 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -451.619038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.619038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.619038 (E_RNA) where: Base-Base interactions energy: -285.748 where: short stacking energy: -135.434 Base-Backbone interact. energy: -1.057 local terms energy: -164.814257 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -35.137 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: 366 Temperature: 1.250000 Total energy: -236.769057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.769057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.769057 (E_RNA) where: Base-Base interactions energy: -86.352 where: short stacking energy: -55.163 Base-Backbone interact. energy: -0.180 local terms energy: -150.237394 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -5.381 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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -210.920377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.920377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.920377 (E_RNA) where: Base-Base interactions energy: -77.456 where: short stacking energy: -60.011 Base-Backbone interact. energy: -0.380 local terms energy: -133.084697 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -12.576 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -178.151920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.151920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.151920 (E_RNA) where: Base-Base interactions energy: -48.666 where: short stacking energy: -39.181 Base-Backbone interact. energy: -0.971 local terms energy: -128.515039 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: 9.568 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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -747.486483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.486483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.486483 (E_RNA) where: Base-Base interactions energy: -499.606 where: short stacking energy: -203.058 Base-Backbone interact. energy: -2.695 local terms energy: -245.184929 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -737.943586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.943586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.943586 (E_RNA) where: Base-Base interactions energy: -504.021 where: short stacking energy: -220.096 Base-Backbone interact. energy: -0.406 local terms energy: -233.516523 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -73.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -695.261965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.261965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.261965 (E_RNA) where: Base-Base interactions energy: -466.991 where: short stacking energy: -215.232 Base-Backbone interact. energy: -0.261 local terms energy: -228.010730 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -698.237836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.237836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.237836 (E_RNA) where: Base-Base interactions energy: -481.490 where: short stacking energy: -194.724 Base-Backbone interact. energy: -0.123 local terms energy: -216.624675 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -592.001296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001296 (E_RNA) where: Base-Base interactions energy: -381.823 where: short stacking energy: -164.668 Base-Backbone interact. energy: -2.537 local terms energy: -207.640989 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -510.052568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.052568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.052568 (E_RNA) where: Base-Base interactions energy: -340.019 where: short stacking energy: -128.158 Base-Backbone interact. energy: 4.563 local terms energy: -174.596466 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -459.946360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.946360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.946360 (E_RNA) where: Base-Base interactions energy: -278.804 where: short stacking energy: -129.536 Base-Backbone interact. energy: -0.354 local terms energy: -180.788022 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -23.885 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: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -219.864205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.864205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.864205 (E_RNA) where: Base-Base interactions energy: -91.472 where: short stacking energy: -61.377 Base-Backbone interact. energy: -0.655 local terms energy: -127.737706 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -213.888639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.888639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.888639 (E_RNA) where: Base-Base interactions energy: -102.249 where: short stacking energy: -44.372 Base-Backbone interact. energy: -0.556 local terms energy: -111.083555 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: 8.285 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: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -186.109276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.109276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.109276 (E_RNA) where: Base-Base interactions energy: -71.913 where: short stacking energy: -69.106 Base-Backbone interact. energy: 0.113 local terms energy: -114.310132 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -757.325000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.325000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.325000 (E_RNA) where: Base-Base interactions energy: -513.926 where: short stacking energy: -225.658 Base-Backbone interact. energy: 1.277 local terms energy: -244.675911 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -723.991118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.991118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.991118 (E_RNA) where: Base-Base interactions energy: -484.755 where: short stacking energy: -195.318 Base-Backbone interact. energy: 0.460 local terms energy: -239.696240 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -686.240673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.240673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.240673 (E_RNA) where: Base-Base interactions energy: -452.926 where: short stacking energy: -184.890 Base-Backbone interact. energy: -1.177 local terms energy: -232.138356 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -64.265 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: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -692.375594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.375594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.375594 (E_RNA) where: Base-Base interactions energy: -464.160 where: short stacking energy: -191.958 Base-Backbone interact. energy: -1.015 local terms energy: -227.201086 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -65.804 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -626.486020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.486020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.486020 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -193.364 Base-Backbone interact. energy: -0.045 local terms energy: -221.455174 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -499.905594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.905594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.905594 (E_RNA) where: Base-Base interactions energy: -310.732 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.175 local terms energy: -188.999054 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -447.214491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.214491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.214491 (E_RNA) where: Base-Base interactions energy: -279.086 where: short stacking energy: -120.699 Base-Backbone interact. energy: -0.131 local terms energy: -167.998120 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -228.171387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.171387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.171387 (E_RNA) where: Base-Base interactions energy: -91.112 where: short stacking energy: -60.335 Base-Backbone interact. energy: -0.371 local terms energy: -136.687975 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -7.445 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: 368 Temperature: 1.300000 Total energy: -217.494921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.494921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.494921 (E_RNA) where: Base-Base interactions energy: -65.830 where: short stacking energy: -63.085 Base-Backbone interact. energy: -1.630 local terms energy: -150.035086 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -10.064 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -180.905636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.905636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.905636 (E_RNA) where: Base-Base interactions energy: -55.180 where: short stacking energy: -51.134 Base-Backbone interact. energy: -1.634 local terms energy: -124.092017 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: 4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -754.248638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.248638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.248638 (E_RNA) where: Base-Base interactions energy: -508.414 where: short stacking energy: -209.653 Base-Backbone interact. energy: -0.156 local terms energy: -245.678884 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -756.547474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.547474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.547474 (E_RNA) where: Base-Base interactions energy: -517.622 where: short stacking energy: -229.037 Base-Backbone interact. energy: 2.470 local terms energy: -241.396038 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -67.891 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -713.286363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.286363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.286363 (E_RNA) where: Base-Base interactions energy: -462.104 where: short stacking energy: -202.208 Base-Backbone interact. energy: -0.438 local terms energy: -250.744370 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -695.423161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.423161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.423161 (E_RNA) where: Base-Base interactions energy: -478.136 where: short stacking energy: -192.932 Base-Backbone interact. energy: -0.821 local terms energy: -216.466133 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -58.756 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -592.813332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813332 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.441 local terms energy: -208.693213 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -55.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -456.827289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.827289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.827289 (E_RNA) where: Base-Base interactions energy: -276.403 where: short stacking energy: -125.298 Base-Backbone interact. energy: 1.177 local terms energy: -181.601237 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -20.567 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: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -440.293016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.293016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.293016 (E_RNA) where: Base-Base interactions energy: -266.397 where: short stacking energy: -113.864 Base-Backbone interact. energy: 0.301 local terms energy: -174.197493 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -225.661763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.661763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.661763 (E_RNA) where: Base-Base interactions energy: -86.879 where: short stacking energy: -66.967 Base-Backbone interact. energy: -1.798 local terms energy: -136.984667 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -13.239 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -209.902355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.902355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.902355 (E_RNA) where: Base-Base interactions energy: -98.345 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.540 local terms energy: -111.016721 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: 0.155 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -209.271932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.271932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.271932 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -56.469 Base-Backbone interact. energy: -1.320 local terms energy: -137.665191 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -762.692960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.692960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.692960 (E_RNA) where: Base-Base interactions energy: -505.786 where: short stacking energy: -215.203 Base-Backbone interact. energy: -1.074 local terms energy: -255.833149 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -743.834223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.834223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.834223 (E_RNA) where: Base-Base interactions energy: -489.708 where: short stacking energy: -224.933 Base-Backbone interact. energy: 0.348 local terms energy: -254.473726 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -73.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -705.410736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.410736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.410736 (E_RNA) where: Base-Base interactions energy: -467.851 where: short stacking energy: -196.678 Base-Backbone interact. energy: -0.869 local terms energy: -236.690949 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -659.467321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.467321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.467321 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -182.294 Base-Backbone interact. energy: -0.486 local terms energy: -234.144402 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -604.954581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.954581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954581 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -164.571 Base-Backbone interact. energy: 0.322 local terms energy: -199.398572 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -451.534623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.534623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.534623 (E_RNA) where: Base-Base interactions energy: -262.436 where: short stacking energy: -120.755 Base-Backbone interact. energy: -1.828 local terms energy: -187.270567 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -31.952 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -482.234979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.234979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.234979 (E_RNA) where: Base-Base interactions energy: -312.183 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.154 local terms energy: -169.897940 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -236.423796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.423796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.423796 (E_RNA) where: Base-Base interactions energy: -87.152 where: short stacking energy: -76.319 Base-Backbone interact. energy: -0.649 local terms energy: -148.623204 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -193.885902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.885902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.885902 (E_RNA) where: Base-Base interactions energy: -84.829 where: short stacking energy: -52.292 Base-Backbone interact. energy: 0.439 local terms energy: -109.495929 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: 16.024 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: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -212.537410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.537410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.537410 (E_RNA) where: Base-Base interactions energy: -63.421 where: short stacking energy: -47.165 Base-Backbone interact. energy: -1.055 local terms energy: -148.061699 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -752.518249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.518249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.518249 (E_RNA) where: Base-Base interactions energy: -508.537 where: short stacking energy: -213.437 Base-Backbone interact. energy: 0.218 local terms energy: -244.198515 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -759.222394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.222394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.222394 (E_RNA) where: Base-Base interactions energy: -523.929 where: short stacking energy: -223.799 Base-Backbone interact. energy: -0.718 local terms energy: -234.575534 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -73.533 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: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -713.270093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.270093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.270093 (E_RNA) where: Base-Base interactions energy: -483.831 where: short stacking energy: -206.345 Base-Backbone interact. energy: -0.760 local terms energy: -228.678688 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -660.497420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.497420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.497420 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -190.363 Base-Backbone interact. energy: 0.366 local terms energy: -223.099146 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -579.731116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731116 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -164.744 Base-Backbone interact. energy: 0.597 local terms energy: -194.179316 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -483.549835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.549835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.549835 (E_RNA) where: Base-Base interactions energy: -293.108 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.508 local terms energy: -189.933824 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -40.509 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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -454.651017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.651017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.651017 (E_RNA) where: Base-Base interactions energy: -287.181 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.007 local terms energy: -167.462417 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -23.912 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: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -258.424632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.424632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.424632 (E_RNA) where: Base-Base interactions energy: -115.293 where: short stacking energy: -67.107 Base-Backbone interact. energy: -0.453 local terms energy: -142.677886 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.658 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -207.058451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.058451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.058451 (E_RNA) where: Base-Base interactions energy: -88.171 where: short stacking energy: -53.962 Base-Backbone interact. energy: 0.468 local terms energy: -119.355085 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -191.040940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.040940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.040940 (E_RNA) where: Base-Base interactions energy: -54.950 where: short stacking energy: -47.830 Base-Backbone interact. energy: 0.275 local terms energy: -136.365914 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -776.039791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.039791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.039791 (E_RNA) where: Base-Base interactions energy: -521.969 where: short stacking energy: -219.436 Base-Backbone interact. energy: -0.233 local terms energy: -253.837713 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -79.003 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -732.825645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.825645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.825645 (E_RNA) where: Base-Base interactions energy: -500.679 where: short stacking energy: -203.385 Base-Backbone interact. energy: -0.483 local terms energy: -231.663629 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -61.440 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -710.048748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.048748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.048748 (E_RNA) where: Base-Base interactions energy: -460.485 where: short stacking energy: -192.467 Base-Backbone interact. energy: 1.894 local terms energy: -251.457319 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -669.557552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.557552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.557552 (E_RNA) where: Base-Base interactions energy: -449.123 where: short stacking energy: -185.032 Base-Backbone interact. energy: 2.839 local terms energy: -223.274039 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -56.757 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -599.160291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.160291 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.784 local terms energy: -200.390305 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -510.213837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.213837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.213837 (E_RNA) where: Base-Base interactions energy: -311.658 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.220 local terms energy: -198.335262 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -464.671710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.671710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.671710 (E_RNA) where: Base-Base interactions energy: -283.999 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.821 local terms energy: -179.851482 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -32.429 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -329.139609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.139609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.139609 (E_RNA) where: Base-Base interactions energy: -191.495 where: short stacking energy: -92.115 Base-Backbone interact. energy: 0.944 local terms energy: -138.588360 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.157 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: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -200.958507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.958507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.958507 (E_RNA) where: Base-Base interactions energy: -61.865 where: short stacking energy: -59.435 Base-Backbone interact. energy: 3.753 local terms energy: -142.846870 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: 0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -180.889443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.889443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.889443 (E_RNA) where: Base-Base interactions energy: -56.290 where: short stacking energy: -50.336 Base-Backbone interact. energy: 0.790 local terms energy: -125.389678 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: 8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -777.873343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.873343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.873343 (E_RNA) where: Base-Base interactions energy: -519.784 where: short stacking energy: -224.836 Base-Backbone interact. energy: -0.101 local terms energy: -257.988574 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -75.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -732.543847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.543847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.543847 (E_RNA) where: Base-Base interactions energy: -494.945 where: short stacking energy: -201.673 Base-Backbone interact. energy: -0.905 local terms energy: -236.693557 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -64.592 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -710.971602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.971602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.971602 (E_RNA) where: Base-Base interactions energy: -495.638 where: short stacking energy: -201.578 Base-Backbone interact. energy: -1.290 local terms energy: -214.043537 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -67.308 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -657.283616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.283616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.283616 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -185.726 Base-Backbone interact. energy: -1.881 local terms energy: -232.602764 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -61.982 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -598.860202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.860202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860202 (E_RNA) where: Base-Base interactions energy: -400.087 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.295 local terms energy: -198.478364 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -492.600722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.600722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.600722 (E_RNA) where: Base-Base interactions energy: -297.814 where: short stacking energy: -133.359 Base-Backbone interact. energy: -0.752 local terms energy: -194.035130 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -41.342 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -453.443921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.443921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.443921 (E_RNA) where: Base-Base interactions energy: -270.524 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.615 local terms energy: -182.305261 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -315.991425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.991425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.991425 (E_RNA) where: Base-Base interactions energy: -163.654 where: short stacking energy: -83.492 Base-Backbone interact. energy: 1.125 local terms energy: -153.462196 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -200.772559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.772559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.772559 (E_RNA) where: Base-Base interactions energy: -59.738 where: short stacking energy: -59.620 Base-Backbone interact. energy: -0.801 local terms energy: -140.232889 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: 3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -194.273303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.273303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.273303 (E_RNA) where: Base-Base interactions energy: -67.143 where: short stacking energy: -50.339 Base-Backbone interact. energy: 0.914 local terms energy: -128.045044 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -774.148120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.148120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.148120 (E_RNA) where: Base-Base interactions energy: -514.955 where: short stacking energy: -213.563 Base-Backbone interact. energy: -0.357 local terms energy: -258.835351 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -75.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -732.935457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.935457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.935457 (E_RNA) where: Base-Base interactions energy: -496.417 where: short stacking energy: -207.170 Base-Backbone interact. energy: 0.170 local terms energy: -236.688737 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -73.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -711.920495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.920495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.920495 (E_RNA) where: Base-Base interactions energy: -466.630 where: short stacking energy: -196.611 Base-Backbone interact. energy: -1.312 local terms energy: -243.978637 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -71.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -654.434047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.434047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.434047 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -191.676 Base-Backbone interact. energy: -0.311 local terms energy: -217.782227 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -486.995959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.995959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.995959 (E_RNA) where: Base-Base interactions energy: -297.040 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.287 local terms energy: -189.669460 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -37.608 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: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -553.131614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131614 (E_RNA) where: Base-Base interactions energy: -347.208 where: short stacking energy: -161.705 Base-Backbone interact. energy: 2.701 local terms energy: -208.623854 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -435.465634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.465634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.465634 (E_RNA) where: Base-Base interactions energy: -254.695 where: short stacking energy: -110.749 Base-Backbone interact. energy: -1.972 local terms energy: -178.798301 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -28.560 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -310.700286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.700286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.700286 (E_RNA) where: Base-Base interactions energy: -163.556 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.754 local terms energy: -146.389711 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -19.400 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: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -210.918844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.918844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.918844 (E_RNA) where: Base-Base interactions energy: -95.077 where: short stacking energy: -53.058 Base-Backbone interact. energy: 2.407 local terms energy: -118.249092 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: 3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -182.333176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.333176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.333176 (E_RNA) where: Base-Base interactions energy: -59.471 where: short stacking energy: -41.842 Base-Backbone interact. energy: 1.026 local terms energy: -123.887259 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: 9.681 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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -775.409731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.409731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.409731 (E_RNA) where: Base-Base interactions energy: -516.341 where: short stacking energy: -220.894 Base-Backbone interact. energy: -0.026 local terms energy: -259.042733 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -75.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -735.799103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.799103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.799103 (E_RNA) where: Base-Base interactions energy: -478.538 where: short stacking energy: -210.174 Base-Backbone interact. energy: -1.172 local terms energy: -256.088852 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -71.570 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -712.727809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.727809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.727809 (E_RNA) where: Base-Base interactions energy: -480.312 where: short stacking energy: -183.754 Base-Backbone interact. energy: -0.710 local terms energy: -231.705475 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -71.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -672.009339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.009339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.009339 (E_RNA) where: Base-Base interactions energy: -443.068 where: short stacking energy: -183.309 Base-Backbone interact. energy: 0.372 local terms energy: -229.312719 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -498.977781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.977781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.977781 (E_RNA) where: Base-Base interactions energy: -312.200 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.267 local terms energy: -186.511571 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -561.218727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.218727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.218727 (E_RNA) where: Base-Base interactions energy: -367.780 where: short stacking energy: -149.301 Base-Backbone interact. energy: 0.047 local terms energy: -193.485854 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -486.481673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.481673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.481673 (E_RNA) where: Base-Base interactions energy: -317.111 where: short stacking energy: -139.973 Base-Backbone interact. energy: -0.917 local terms energy: -168.452819 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -34.578 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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -235.862766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.862766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.862766 (E_RNA) where: Base-Base interactions energy: -101.039 where: short stacking energy: -79.667 Base-Backbone interact. energy: -1.180 local terms energy: -133.643580 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -249.470729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.470729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.470729 (E_RNA) where: Base-Base interactions energy: -117.400 where: short stacking energy: -70.193 Base-Backbone interact. energy: 0.328 local terms energy: -132.398448 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -212.848971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.848971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.848971 (E_RNA) where: Base-Base interactions energy: -78.528 where: short stacking energy: -31.786 Base-Backbone interact. energy: 0.036 local terms energy: -134.356444 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: 5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -769.596325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.596325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.596325 (E_RNA) where: Base-Base interactions energy: -516.763 where: short stacking energy: -229.067 Base-Backbone interact. energy: -0.016 local terms energy: -252.817065 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -74.534 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -736.990374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.990374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.990374 (E_RNA) where: Base-Base interactions energy: -502.826 where: short stacking energy: -209.176 Base-Backbone interact. energy: -0.517 local terms energy: -233.647523 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -68.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -694.154720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.154720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.154720 (E_RNA) where: Base-Base interactions energy: -466.148 where: short stacking energy: -195.200 Base-Backbone interact. energy: 2.008 local terms energy: -230.014269 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -70.917 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: 376 Temperature: 1.050000 Total energy: -658.828166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.828166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.828166 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -189.800 Base-Backbone interact. energy: -0.227 local terms energy: -228.963353 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -579.561209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.561209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.561209 (E_RNA) where: Base-Base interactions energy: -375.197 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.306 local terms energy: -204.058031 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -477.695728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.695728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.695728 (E_RNA) where: Base-Base interactions energy: -295.074 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.311 local terms energy: -182.311015 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -543.643085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.643085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643085 (E_RNA) where: Base-Base interactions energy: -338.326 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.813 local terms energy: -204.503820 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -29.054 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -213.735540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.735540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.735540 (E_RNA) where: Base-Base interactions energy: -73.467 where: short stacking energy: -53.832 Base-Backbone interact. energy: -0.315 local terms energy: -139.953689 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: 1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -284.234084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.234084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.234084 (E_RNA) where: Base-Base interactions energy: -150.478 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.603 local terms energy: -133.153276 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: 2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -188.027382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.027382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.027382 (E_RNA) where: Base-Base interactions energy: -44.769 where: short stacking energy: -39.470 Base-Backbone interact. energy: -0.764 local terms energy: -142.494252 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: 5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -764.836079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.836079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.836079 (E_RNA) where: Base-Base interactions energy: -527.212 where: short stacking energy: -217.517 Base-Backbone interact. energy: -0.036 local terms energy: -237.587439 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -70.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -735.110139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.110139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.110139 (E_RNA) where: Base-Base interactions energy: -502.421 where: short stacking energy: -204.964 Base-Backbone interact. energy: -1.144 local terms energy: -231.545270 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -704.669199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.669199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.669199 (E_RNA) where: Base-Base interactions energy: -473.626 where: short stacking energy: -201.501 Base-Backbone interact. energy: -0.131 local terms energy: -230.912545 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -69.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -633.969060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.969060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.969060 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -181.942 Base-Backbone interact. energy: 0.816 local terms energy: -227.683552 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -67.767 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -570.218024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218024 (E_RNA) where: Base-Base interactions energy: -374.453 where: short stacking energy: -149.894 Base-Backbone interact. energy: -1.641 local terms energy: -194.123781 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -502.400404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.400404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.400404 (E_RNA) where: Base-Base interactions energy: -301.887 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.717 local terms energy: -199.797075 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -453.002900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.002900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.002900 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.183 local terms energy: -176.896249 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -35.014 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -242.778505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.778505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.778505 (E_RNA) where: Base-Base interactions energy: -102.875 where: short stacking energy: -48.283 Base-Backbone interact. energy: 0.095 local terms energy: -139.998496 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: 13.689 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: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -198.454336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.454336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.454336 (E_RNA) where: Base-Base interactions energy: -69.729 where: short stacking energy: -59.164 Base-Backbone interact. energy: -1.796 local terms energy: -126.929439 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: 13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -202.930757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.930757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.930757 (E_RNA) where: Base-Base interactions energy: -82.211 where: short stacking energy: -65.902 Base-Backbone interact. energy: -0.676 local terms energy: -120.044169 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -779.546672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.546672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.546672 (E_RNA) where: Base-Base interactions energy: -532.628 where: short stacking energy: -213.067 Base-Backbone interact. energy: -0.295 local terms energy: -246.623900 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -66.048 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: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -717.734516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.734516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.734516 (E_RNA) where: Base-Base interactions energy: -485.414 where: short stacking energy: -200.222 Base-Backbone interact. energy: -1.649 local terms energy: -230.670983 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -65.807 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -709.042518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.042518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.042518 (E_RNA) where: Base-Base interactions energy: -467.284 where: short stacking energy: -197.118 Base-Backbone interact. energy: -1.130 local terms energy: -240.628139 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -75.586 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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -651.023838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.023838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.023838 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -179.835 Base-Backbone interact. energy: -1.453 local terms energy: -220.297813 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -59.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -592.321150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.321150 (E_RNA) where: Base-Base interactions energy: -390.340 where: short stacking energy: -159.244 Base-Backbone interact. energy: 0.321 local terms energy: -202.302563 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -521.943664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.943664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943664 (E_RNA) where: Base-Base interactions energy: -316.260 where: short stacking energy: -131.971 Base-Backbone interact. energy: -0.941 local terms energy: -204.742664 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -45.206 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: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -468.394379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.394379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.394379 (E_RNA) where: Base-Base interactions energy: -285.012 where: short stacking energy: -124.501 Base-Backbone interact. energy: -1.872 local terms energy: -181.510635 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -209.124734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.124734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.124734 (E_RNA) where: Base-Base interactions energy: -59.648 where: short stacking energy: -48.999 Base-Backbone interact. energy: 0.240 local terms energy: -149.716181 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -5.681 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: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -218.698885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.698885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.698885 (E_RNA) where: Base-Base interactions energy: -87.250 where: short stacking energy: -77.467 Base-Backbone interact. energy: 0.643 local terms energy: -132.091769 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -183.098299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.098299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.098299 (E_RNA) where: Base-Base interactions energy: -76.041 where: short stacking energy: -49.423 Base-Backbone interact. energy: -1.431 local terms energy: -105.627029 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: 7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -773.955023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.955023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.955023 (E_RNA) where: Base-Base interactions energy: -526.828 where: short stacking energy: -215.240 Base-Backbone interact. energy: -0.333 local terms energy: -246.793621 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -72.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -720.934503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.934503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.934503 (E_RNA) where: Base-Base interactions energy: -486.830 where: short stacking energy: -198.607 Base-Backbone interact. energy: -1.672 local terms energy: -232.432887 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -67.375 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: 379 Temperature: 1.000000 Total energy: -704.388868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.388868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.388868 (E_RNA) where: Base-Base interactions energy: -475.578 where: short stacking energy: -200.623 Base-Backbone interact. energy: -0.288 local terms energy: -228.523017 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -655.360696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.360696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.360696 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -187.531 Base-Backbone interact. energy: -2.960 local terms energy: -231.147398 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -576.927816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927816 (E_RNA) where: Base-Base interactions energy: -364.913 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.156 local terms energy: -211.858858 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -508.134952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.134952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134952 (E_RNA) where: Base-Base interactions energy: -316.453 where: short stacking energy: -146.278 Base-Backbone interact. energy: -1.551 local terms energy: -190.130580 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -22.564 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -432.059162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.059162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.059162 (E_RNA) where: Base-Base interactions energy: -245.573 where: short stacking energy: -121.812 Base-Backbone interact. energy: -0.937 local terms energy: -185.549443 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -29.375 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: 379 Temperature: 1.250000 Total energy: -217.897475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.897475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.897475 (E_RNA) where: Base-Base interactions energy: -72.393 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.513 local terms energy: -144.991052 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -218.512964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.512964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.512964 (E_RNA) where: Base-Base interactions energy: -90.516 where: short stacking energy: -54.036 Base-Backbone interact. energy: -0.963 local terms energy: -127.033873 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -1.317 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: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -174.040636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.040636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.040636 (E_RNA) where: Base-Base interactions energy: -50.466 where: short stacking energy: -40.132 Base-Backbone interact. energy: -1.501 local terms energy: -122.073941 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: 16.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -771.228378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.228378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.228378 (E_RNA) where: Base-Base interactions energy: -524.416 where: short stacking energy: -219.312 Base-Backbone interact. energy: -0.174 local terms energy: -246.637842 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -76.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -720.569612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.569612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.569612 (E_RNA) where: Base-Base interactions energy: -484.741 where: short stacking energy: -185.511 Base-Backbone interact. energy: 0.653 local terms energy: -236.481540 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -60.322 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -688.817616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.817616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.817616 (E_RNA) where: Base-Base interactions energy: -451.957 where: short stacking energy: -196.231 Base-Backbone interact. energy: -0.585 local terms energy: -236.275799 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -694.457595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.457595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.457595 (E_RNA) where: Base-Base interactions energy: -458.795 where: short stacking energy: -202.967 Base-Backbone interact. energy: -1.723 local terms energy: -233.939355 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -71.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -593.081782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081782 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.314 local terms energy: -200.444377 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.838 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -497.348063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.348063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.348063 (E_RNA) where: Base-Base interactions energy: -288.429 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.964 local terms energy: -207.955558 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -428.127261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.127261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.127261 (E_RNA) where: Base-Base interactions energy: -250.950 where: short stacking energy: -112.093 Base-Backbone interact. energy: -1.281 local terms energy: -175.895999 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -234.670426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.670426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.670426 (E_RNA) where: Base-Base interactions energy: -79.896 where: short stacking energy: -59.276 Base-Backbone interact. energy: -0.555 local terms energy: -154.218754 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -218.013265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.013265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.013265 (E_RNA) where: Base-Base interactions energy: -85.485 where: short stacking energy: -41.305 Base-Backbone interact. energy: -2.340 local terms energy: -130.187870 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: 9.720 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: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -189.457824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.457824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.457824 (E_RNA) where: Base-Base interactions energy: -72.543 where: short stacking energy: -47.840 Base-Backbone interact. energy: 1.141 local terms energy: -118.055618 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: 11.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -760.689248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.689248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.689248 (E_RNA) where: Base-Base interactions energy: -505.845 where: short stacking energy: -218.183 Base-Backbone interact. energy: -0.420 local terms energy: -254.424234 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -730.819144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.819144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.819144 (E_RNA) where: Base-Base interactions energy: -500.356 where: short stacking energy: -218.730 Base-Backbone interact. energy: -1.195 local terms energy: -229.268065 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -668.076573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.076573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.076573 (E_RNA) where: Base-Base interactions energy: -457.287 where: short stacking energy: -194.727 Base-Backbone interact. energy: -1.734 local terms energy: -209.055472 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -55.352 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -693.261649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.261649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.261649 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -191.908 Base-Backbone interact. energy: 2.244 local terms energy: -252.793906 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -602.161159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161159 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.135 local terms energy: -209.578764 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -46.187 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -499.530697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.530697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.530697 (E_RNA) where: Base-Base interactions energy: -308.436 where: short stacking energy: -132.659 Base-Backbone interact. energy: -0.602 local terms energy: -190.493145 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -440.682685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.682685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.682685 (E_RNA) where: Base-Base interactions energy: -272.577 where: short stacking energy: -124.274 Base-Backbone interact. energy: -0.232 local terms energy: -167.873487 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -223.907974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.907974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.907974 (E_RNA) where: Base-Base interactions energy: -81.312 where: short stacking energy: -76.082 Base-Backbone interact. energy: -0.837 local terms energy: -141.758925 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -206.626589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.626589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.626589 (E_RNA) where: Base-Base interactions energy: -61.172 where: short stacking energy: -51.025 Base-Backbone interact. energy: 0.213 local terms energy: -145.667743 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -28.485 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -200.981282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.981282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.981282 (E_RNA) where: Base-Base interactions energy: -74.647 where: short stacking energy: -47.891 Base-Backbone interact. energy: 0.511 local terms energy: -126.845362 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: 5.982 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: 382 Temperature: 0.900000 Total energy: -774.560279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.560279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.560279 (E_RNA) where: Base-Base interactions energy: -507.786 where: short stacking energy: -221.724 Base-Backbone interact. energy: -0.464 local terms energy: -266.309822 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -76.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -711.403598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.403598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.403598 (E_RNA) where: Base-Base interactions energy: -488.514 where: short stacking energy: -200.281 Base-Backbone interact. energy: 0.033 local terms energy: -222.922070 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -61.322 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -713.325937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.325937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.325937 (E_RNA) where: Base-Base interactions energy: -470.562 where: short stacking energy: -204.088 Base-Backbone interact. energy: -1.868 local terms energy: -240.895552 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -71.598 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -659.753491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.753491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.753491 (E_RNA) where: Base-Base interactions energy: -451.876 where: short stacking energy: -198.564 Base-Backbone interact. energy: -1.845 local terms energy: -206.032389 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -589.596478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596478 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.396 local terms energy: -203.056444 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -505.890942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.890942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.890942 (E_RNA) where: Base-Base interactions energy: -329.373 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.458 local terms energy: -176.059114 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -462.762215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.762215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.762215 (E_RNA) where: Base-Base interactions energy: -280.262 where: short stacking energy: -132.892 Base-Backbone interact. energy: -0.721 local terms energy: -181.779378 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -214.091676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.091676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.091676 (E_RNA) where: Base-Base interactions energy: -70.564 where: short stacking energy: -51.167 Base-Backbone interact. energy: 0.733 local terms energy: -144.261254 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -201.674702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.674702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.674702 (E_RNA) where: Base-Base interactions energy: -64.773 where: short stacking energy: -60.462 Base-Backbone interact. energy: -0.729 local terms energy: -136.172932 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -5.775 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -189.512170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.512170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.512170 (E_RNA) where: Base-Base interactions energy: -63.943 where: short stacking energy: -52.355 Base-Backbone interact. energy: -0.428 local terms energy: -125.140711 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: 10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -776.506406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.506406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.506406 (E_RNA) where: Base-Base interactions energy: -512.866 where: short stacking energy: -223.213 Base-Backbone interact. energy: -0.352 local terms energy: -263.287946 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -77.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -712.121251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.121251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.121251 (E_RNA) where: Base-Base interactions energy: -474.653 where: short stacking energy: -199.541 Base-Backbone interact. energy: -1.266 local terms energy: -236.201673 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -57.807 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: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -697.628132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.628132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.628132 (E_RNA) where: Base-Base interactions energy: -448.456 where: short stacking energy: -188.933 Base-Backbone interact. energy: -0.226 local terms energy: -248.946508 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -687.700065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.700065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.700065 (E_RNA) where: Base-Base interactions energy: -460.191 where: short stacking energy: -186.185 Base-Backbone interact. energy: -1.279 local terms energy: -226.229911 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -603.819782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.819782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.819782 (E_RNA) where: Base-Base interactions energy: -396.603 where: short stacking energy: -173.187 Base-Backbone interact. energy: 1.303 local terms energy: -208.519619 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -53.454 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -528.537051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537051 (E_RNA) where: Base-Base interactions energy: -335.660 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.700 local terms energy: -192.177368 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -36.527 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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -471.246506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.246506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.246506 (E_RNA) where: Base-Base interactions energy: -289.697 where: short stacking energy: -129.233 Base-Backbone interact. energy: 2.994 local terms energy: -184.543251 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -223.624473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.624473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.624473 (E_RNA) where: Base-Base interactions energy: -92.105 where: short stacking energy: -73.458 Base-Backbone interact. energy: -0.737 local terms energy: -130.782237 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -201.566321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.566321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.566321 (E_RNA) where: Base-Base interactions energy: -70.855 where: short stacking energy: -53.790 Base-Backbone interact. energy: -0.821 local terms energy: -129.890336 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: 5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -190.694962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.694962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.694962 (E_RNA) where: Base-Base interactions energy: -49.855 where: short stacking energy: -38.283 Base-Backbone interact. energy: 2.513 local terms energy: -143.353039 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: 8.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -770.570577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.570577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.570577 (E_RNA) where: Base-Base interactions energy: -502.851 where: short stacking energy: -225.317 Base-Backbone interact. energy: -0.140 local terms energy: -267.579677 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -78.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -706.907401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.907401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.907401 (E_RNA) where: Base-Base interactions energy: -484.880 where: short stacking energy: -197.832 Base-Backbone interact. energy: -1.059 local terms energy: -220.968587 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -60.176 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -682.921888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.921888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.921888 (E_RNA) where: Base-Base interactions energy: -454.196 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.936 local terms energy: -227.789810 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -674.427933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.427933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.427933 (E_RNA) where: Base-Base interactions energy: -468.251 where: short stacking energy: -191.905 Base-Backbone interact. energy: -0.630 local terms energy: -205.546763 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -59.033 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -588.971504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.971504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971504 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -164.625 Base-Backbone interact. energy: 0.265 local terms energy: -205.497177 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -528.685932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.685932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.685932 (E_RNA) where: Base-Base interactions energy: -336.726 where: short stacking energy: -137.107 Base-Backbone interact. energy: -0.533 local terms energy: -191.427212 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -34.170 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -445.832781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.832781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.832781 (E_RNA) where: Base-Base interactions energy: -261.915 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.322 local terms energy: -183.596082 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -205.335189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.335189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.335189 (E_RNA) where: Base-Base interactions energy: -68.244 where: short stacking energy: -64.675 Base-Backbone interact. energy: -0.373 local terms energy: -136.718496 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -213.006626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.006626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.006626 (E_RNA) where: Base-Base interactions energy: -90.762 where: short stacking energy: -45.944 Base-Backbone interact. energy: 1.279 local terms energy: -123.524248 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: 2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -249.274281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.274281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.274281 (E_RNA) where: Base-Base interactions energy: -104.925 where: short stacking energy: -62.788 Base-Backbone interact. energy: -1.831 local terms energy: -142.518676 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -783.055139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.055139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.055139 (E_RNA) where: Base-Base interactions energy: -536.380 where: short stacking energy: -234.858 Base-Backbone interact. energy: -0.104 local terms energy: -246.571748 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -76.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -707.350455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.350455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.350455 (E_RNA) where: Base-Base interactions energy: -472.244 where: short stacking energy: -196.875 Base-Backbone interact. energy: -1.090 local terms energy: -234.016241 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -681.451900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.451900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.451900 (E_RNA) where: Base-Base interactions energy: -446.650 where: short stacking energy: -195.418 Base-Backbone interact. energy: -0.489 local terms energy: -234.312917 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -62.646 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -691.900047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.900047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.900047 (E_RNA) where: Base-Base interactions energy: -455.522 where: short stacking energy: -188.240 Base-Backbone interact. energy: -1.998 local terms energy: -234.380202 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -63.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -584.104371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.104371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104371 (E_RNA) where: Base-Base interactions energy: -383.665 where: short stacking energy: -152.916 Base-Backbone interact. energy: 2.072 local terms energy: -202.511277 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -522.525164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.525164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.525164 (E_RNA) where: Base-Base interactions energy: -334.865 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.162 local terms energy: -187.498473 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -32.865 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -431.039390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.039390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.039390 (E_RNA) where: Base-Base interactions energy: -243.898 where: short stacking energy: -117.952 Base-Backbone interact. energy: 2.003 local terms energy: -189.144737 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -221.043481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.043481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.043481 (E_RNA) where: Base-Base interactions energy: -67.631 where: short stacking energy: -39.740 Base-Backbone interact. energy: 1.227 local terms energy: -154.639037 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -204.210837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.210837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.210837 (E_RNA) where: Base-Base interactions energy: -78.076 where: short stacking energy: -59.287 Base-Backbone interact. energy: -0.105 local terms energy: -126.029302 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -212.678711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.678711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.678711 (E_RNA) where: Base-Base interactions energy: -94.761 where: short stacking energy: -54.872 Base-Backbone interact. energy: -0.971 local terms energy: -116.946622 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: 5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -767.168259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.168259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.168259 (E_RNA) where: Base-Base interactions energy: -518.823 where: short stacking energy: -215.810 Base-Backbone interact. energy: 0.300 local terms energy: -248.645002 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -73.595 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: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -730.470127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.470127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.470127 (E_RNA) where: Base-Base interactions energy: -485.836 where: short stacking energy: -209.337 Base-Backbone interact. energy: -1.069 local terms energy: -243.565242 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -685.532901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.532901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.532901 (E_RNA) where: Base-Base interactions energy: -453.138 where: short stacking energy: -194.490 Base-Backbone interact. energy: -0.427 local terms energy: -231.967720 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -63.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -664.338899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.338899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.338899 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -190.921 Base-Backbone interact. energy: -0.905 local terms energy: -225.139746 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -599.802875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.802875 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.706 local terms energy: -207.981342 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -54.837 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -506.400492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.400492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.400492 (E_RNA) where: Base-Base interactions energy: -319.411 where: short stacking energy: -142.255 Base-Backbone interact. energy: -1.170 local terms energy: -185.819388 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -420.669629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.669629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.669629 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.635 local terms energy: -173.891626 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -19.217 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -226.327113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.327113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.327113 (E_RNA) where: Base-Base interactions energy: -91.260 where: short stacking energy: -69.201 Base-Backbone interact. energy: -0.582 local terms energy: -134.485430 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -204.000069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.000069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.000069 (E_RNA) where: Base-Base interactions energy: -56.342 where: short stacking energy: -43.811 Base-Backbone interact. energy: -1.599 local terms energy: -146.059132 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: 4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -181.162276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.162276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.162276 (E_RNA) where: Base-Base interactions energy: -58.544 where: short stacking energy: -38.651 Base-Backbone interact. energy: 0.559 local terms energy: -123.177300 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: 17.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -778.063994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.063994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.063994 (E_RNA) where: Base-Base interactions energy: -533.369 where: short stacking energy: -215.616 Base-Backbone interact. energy: -0.449 local terms energy: -244.246090 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -73.284 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: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -690.732712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.732712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.732712 (E_RNA) where: Base-Base interactions energy: -457.089 where: short stacking energy: -209.899 Base-Backbone interact. energy: 0.905 local terms energy: -234.548766 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -66.711 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: 387 Temperature: 1.000000 Total energy: -722.035503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.035503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.035503 (E_RNA) where: Base-Base interactions energy: -500.832 where: short stacking energy: -199.705 Base-Backbone interact. energy: -1.816 local terms energy: -219.387409 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -638.683518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.683518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.683518 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -187.346 Base-Backbone interact. energy: 0.031 local terms energy: -214.577741 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -62.938 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: 387 Temperature: 1.100000 Total energy: -580.052911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.052911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052911 (E_RNA) where: Base-Base interactions energy: -377.951 where: short stacking energy: -160.999 Base-Backbone interact. energy: 2.653 local terms energy: -204.755025 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -57.565 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -522.786931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.786931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.786931 (E_RNA) where: Base-Base interactions energy: -333.964 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.317 local terms energy: -188.505661 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -461.789646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.789646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.789646 (E_RNA) where: Base-Base interactions energy: -282.461 where: short stacking energy: -120.925 Base-Backbone interact. energy: -0.228 local terms energy: -179.100882 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -199.621889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.621889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.621889 (E_RNA) where: Base-Base interactions energy: -64.792 where: short stacking energy: -55.648 Base-Backbone interact. energy: -0.857 local terms energy: -133.973245 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -218.204396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.204396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.204396 (E_RNA) where: Base-Base interactions energy: -84.165 where: short stacking energy: -53.014 Base-Backbone interact. energy: -2.714 local terms energy: -131.325455 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: 8.715 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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -195.519259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.519259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.519259 (E_RNA) where: Base-Base interactions energy: -77.685 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.984 local terms energy: -116.850139 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: 7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -780.939970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.939970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.939970 (E_RNA) where: Base-Base interactions energy: -525.163 where: short stacking energy: -220.939 Base-Backbone interact. energy: 1.779 local terms energy: -257.555439 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -726.733310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.733310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.733310 (E_RNA) where: Base-Base interactions energy: -480.512 where: short stacking energy: -188.753 Base-Backbone interact. energy: 0.450 local terms energy: -246.671554 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -711.213414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.213414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.213414 (E_RNA) where: Base-Base interactions energy: -477.999 where: short stacking energy: -205.919 Base-Backbone interact. energy: 1.150 local terms energy: -234.363757 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -65.871 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -636.299366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.299366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.299366 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -172.394 Base-Backbone interact. energy: 0.046 local terms energy: -214.600336 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -57.104 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -519.984561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.984561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.984561 (E_RNA) where: Base-Base interactions energy: -327.450 where: short stacking energy: -134.935 Base-Backbone interact. energy: -0.369 local terms energy: -192.165020 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -498.753374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.753374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.753374 (E_RNA) where: Base-Base interactions energy: -305.777 where: short stacking energy: -132.917 Base-Backbone interact. energy: -1.310 local terms energy: -191.666295 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -461.925413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.925413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.925413 (E_RNA) where: Base-Base interactions energy: -275.403 where: short stacking energy: -117.275 Base-Backbone interact. energy: 0.611 local terms energy: -187.133222 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -222.976450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.976450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.976450 (E_RNA) where: Base-Base interactions energy: -82.450 where: short stacking energy: -64.188 Base-Backbone interact. energy: 1.181 local terms energy: -141.707120 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: 7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -265.753945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.753945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.753945 (E_RNA) where: Base-Base interactions energy: -120.178 where: short stacking energy: -77.446 Base-Backbone interact. energy: 1.273 local terms energy: -146.849462 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -198.075951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.075951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.075951 (E_RNA) where: Base-Base interactions energy: -90.150 where: short stacking energy: -36.771 Base-Backbone interact. energy: -1.489 local terms energy: -106.436950 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: 10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -771.438540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.438540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.438540 (E_RNA) where: Base-Base interactions energy: -527.537 where: short stacking energy: -221.263 Base-Backbone interact. energy: 0.209 local terms energy: -244.110345 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -731.282155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.282155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.282155 (E_RNA) where: Base-Base interactions energy: -516.404 where: short stacking energy: -212.665 Base-Backbone interact. energy: 0.549 local terms energy: -215.426283 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -67.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -701.900347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.900347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.900347 (E_RNA) where: Base-Base interactions energy: -466.827 where: short stacking energy: -187.296 Base-Backbone interact. energy: -1.633 local terms energy: -233.440441 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -70.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -639.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.034650 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.516 local terms energy: -224.307266 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -60.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -520.487591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.487591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.487591 (E_RNA) where: Base-Base interactions energy: -321.426 where: short stacking energy: -127.792 Base-Backbone interact. energy: -0.705 local terms energy: -198.355966 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -430.145035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.145035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.145035 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -113.372 Base-Backbone interact. energy: -1.255 local terms energy: -184.438727 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -491.310742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.310742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.310742 (E_RNA) where: Base-Base interactions energy: -304.209 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.440 local terms energy: -186.661915 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -227.582989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.582989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.582989 (E_RNA) where: Base-Base interactions energy: -78.325 where: short stacking energy: -52.477 Base-Backbone interact. energy: 1.844 local terms energy: -151.101764 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -2.030 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: 389 Temperature: 1.300000 Total energy: -221.871732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.871732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.871732 (E_RNA) where: Base-Base interactions energy: -89.337 where: short stacking energy: -49.902 Base-Backbone interact. energy: 0.316 local terms energy: -132.850355 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: 1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -193.468439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.468439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.468439 (E_RNA) where: Base-Base interactions energy: -77.414 where: short stacking energy: -46.315 Base-Backbone interact. energy: 1.314 local terms energy: -117.368029 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: 7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -766.695136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.695136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.695136 (E_RNA) where: Base-Base interactions energy: -510.237 where: short stacking energy: -206.990 Base-Backbone interact. energy: -0.369 local terms energy: -256.089449 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -68.526 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -748.497800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.497800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.497800 (E_RNA) where: Base-Base interactions energy: -515.618 where: short stacking energy: -211.346 Base-Backbone interact. energy: 0.595 local terms energy: -233.474301 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -67.764 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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -704.690262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.690262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.690262 (E_RNA) where: Base-Base interactions energy: -461.505 where: short stacking energy: -197.009 Base-Backbone interact. energy: 0.791 local terms energy: -243.976138 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -658.428750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.428750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.428750 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -194.923 Base-Backbone interact. energy: -0.011 local terms energy: -217.282837 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -524.705591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.705591 (E_RNA) where: Base-Base interactions energy: -333.273 where: short stacking energy: -141.173 Base-Backbone interact. energy: -0.508 local terms energy: -190.925277 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -466.418132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.418132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.418132 (E_RNA) where: Base-Base interactions energy: -277.721 where: short stacking energy: -124.144 Base-Backbone interact. energy: 0.906 local terms energy: -189.603656 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -30.529 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -455.887726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.887726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.887726 (E_RNA) where: Base-Base interactions energy: -266.577 where: short stacking energy: -111.960 Base-Backbone interact. energy: 0.061 local terms energy: -189.372577 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -220.963566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.963566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.963566 (E_RNA) where: Base-Base interactions energy: -79.466 where: short stacking energy: -40.780 Base-Backbone interact. energy: 2.927 local terms energy: -144.425098 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -200.657126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.657126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.657126 (E_RNA) where: Base-Base interactions energy: -80.288 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.905 local terms energy: -119.463787 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: 12.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -180.938532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.938532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.938532 (E_RNA) where: Base-Base interactions energy: -48.302 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.982 local terms energy: -131.654377 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: 4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -763.193161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.193161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.193161 (E_RNA) where: Base-Base interactions energy: -502.512 where: short stacking energy: -212.661 Base-Backbone interact. energy: -1.152 local terms energy: -259.528876 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -74.933 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -724.281740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.281740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.281740 (E_RNA) where: Base-Base interactions energy: -487.292 where: short stacking energy: -217.056 Base-Backbone interact. energy: 0.755 local terms energy: -237.744185 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -71.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -685.480147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.480147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.480147 (E_RNA) where: Base-Base interactions energy: -460.260 where: short stacking energy: -184.098 Base-Backbone interact. energy: 0.872 local terms energy: -226.092116 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -666.441624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.441624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.441624 (E_RNA) where: Base-Base interactions energy: -436.133 where: short stacking energy: -186.567 Base-Backbone interact. energy: -1.779 local terms energy: -228.529807 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -65.871 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -548.139599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.139599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.139599 (E_RNA) where: Base-Base interactions energy: -338.983 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.373 local terms energy: -208.783204 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -484.726699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.726699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.726699 (E_RNA) where: Base-Base interactions energy: -294.086 where: short stacking energy: -142.592 Base-Backbone interact. energy: -0.204 local terms energy: -190.437264 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -45.336 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: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -432.593052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.593052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.593052 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -119.208 Base-Backbone interact. energy: 4.600 local terms energy: -176.907081 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -26.006 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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -211.840099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.840099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.840099 (E_RNA) where: Base-Base interactions energy: -69.619 where: short stacking energy: -50.743 Base-Backbone interact. energy: 0.492 local terms energy: -142.713144 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -1.353 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: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -201.741743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.741743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.741743 (E_RNA) where: Base-Base interactions energy: -63.590 where: short stacking energy: -53.660 Base-Backbone interact. energy: -0.406 local terms energy: -137.745466 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -205.667450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.667450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.667450 (E_RNA) where: Base-Base interactions energy: -67.710 where: short stacking energy: -63.777 Base-Backbone interact. energy: -0.785 local terms energy: -137.172776 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: 5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -754.615932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.615932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.615932 (E_RNA) where: Base-Base interactions energy: -513.148 where: short stacking energy: -209.658 Base-Backbone interact. energy: -0.205 local terms energy: -241.263007 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -69.232 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -702.518852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.518852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.518852 (E_RNA) where: Base-Base interactions energy: -471.024 where: short stacking energy: -188.755 Base-Backbone interact. energy: 0.688 local terms energy: -232.183225 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -65.964 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -693.414538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.414538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.414538 (E_RNA) where: Base-Base interactions energy: -470.582 where: short stacking energy: -182.185 Base-Backbone interact. energy: -1.356 local terms energy: -221.476842 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -674.265299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.265299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.265299 (E_RNA) where: Base-Base interactions energy: -451.187 where: short stacking energy: -189.713 Base-Backbone interact. energy: -0.730 local terms energy: -222.348217 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -546.600054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.600054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.600054 (E_RNA) where: Base-Base interactions energy: -368.395 where: short stacking energy: -133.051 Base-Backbone interact. energy: 0.198 local terms energy: -178.402654 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -26.270 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -503.216883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.216883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.216883 (E_RNA) where: Base-Base interactions energy: -309.385 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.355 local terms energy: -193.476713 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -40.075 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -475.525981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.525981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.525981 (E_RNA) where: Base-Base interactions energy: -302.174 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.368 local terms energy: -172.983674 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -37.088 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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -206.341089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.341089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.341089 (E_RNA) where: Base-Base interactions energy: -67.944 where: short stacking energy: -57.117 Base-Backbone interact. energy: -0.297 local terms energy: -138.099738 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -4.470 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: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -211.361333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.361333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.361333 (E_RNA) where: Base-Base interactions energy: -74.835 where: short stacking energy: -47.262 Base-Backbone interact. energy: -0.439 local terms energy: -136.086878 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -180.866870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.866870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.866870 (E_RNA) where: Base-Base interactions energy: -67.042 where: short stacking energy: -50.252 Base-Backbone interact. energy: -1.115 local terms energy: -112.709329 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: 4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -765.432003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.432003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.432003 (E_RNA) where: Base-Base interactions energy: -509.867 where: short stacking energy: -205.695 Base-Backbone interact. energy: 0.504 local terms energy: -256.069596 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -725.912010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.912010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.912010 (E_RNA) where: Base-Base interactions energy: -477.838 where: short stacking energy: -201.190 Base-Backbone interact. energy: -2.773 local terms energy: -245.300948 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -75.872 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: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -697.664693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.664693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.664693 (E_RNA) where: Base-Base interactions energy: -464.259 where: short stacking energy: -199.735 Base-Backbone interact. energy: 3.038 local terms energy: -236.443919 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -60.982 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -673.017196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.017196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.017196 (E_RNA) where: Base-Base interactions energy: -449.750 where: short stacking energy: -206.954 Base-Backbone interact. energy: -2.428 local terms energy: -220.839201 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -527.575717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.575717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.575717 (E_RNA) where: Base-Base interactions energy: -331.260 where: short stacking energy: -136.798 Base-Backbone interact. energy: -1.735 local terms energy: -194.579948 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -42.920 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: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -501.784911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.784911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.784911 (E_RNA) where: Base-Base interactions energy: -321.823 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.169 local terms energy: -179.792590 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -458.684142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.684142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.684142 (E_RNA) where: Base-Base interactions energy: -283.218 where: short stacking energy: -132.148 Base-Backbone interact. energy: -0.773 local terms energy: -174.693901 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -223.961257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.961257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.961257 (E_RNA) where: Base-Base interactions energy: -74.601 where: short stacking energy: -63.517 Base-Backbone interact. energy: -0.250 local terms energy: -149.110316 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -7.902 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -208.612247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.612247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.612247 (E_RNA) where: Base-Base interactions energy: -82.771 where: short stacking energy: -54.395 Base-Backbone interact. energy: -1.128 local terms energy: -124.712841 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -195.612173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.612173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.612173 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -50.471 Base-Backbone interact. energy: -0.466 local terms energy: -130.794524 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -20.809 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -758.361458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.361458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.361458 (E_RNA) where: Base-Base interactions energy: -502.344 where: short stacking energy: -205.634 Base-Backbone interact. energy: -0.131 local terms energy: -255.885857 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -69.306 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -739.354693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.354693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.354693 (E_RNA) where: Base-Base interactions energy: -478.407 where: short stacking energy: -207.732 Base-Backbone interact. energy: -1.634 local terms energy: -259.313900 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -690.946377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.946377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.946377 (E_RNA) where: Base-Base interactions energy: -456.446 where: short stacking energy: -198.768 Base-Backbone interact. energy: -1.155 local terms energy: -233.346015 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -659.575310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.575310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.575310 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -195.066 Base-Backbone interact. energy: 0.973 local terms energy: -234.547229 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -59.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -527.798692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.798692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.798692 (E_RNA) where: Base-Base interactions energy: -330.573 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.256 local terms energy: -196.969189 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -26.592 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -492.925394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.925394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.925394 (E_RNA) where: Base-Base interactions energy: -305.472 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.365 local terms energy: -187.088291 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -29.677 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: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -487.453552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.453552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.453552 (E_RNA) where: Base-Base interactions energy: -306.460 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.594 local terms energy: -180.399646 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -265.774860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.774860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.774860 (E_RNA) where: Base-Base interactions energy: -125.752 where: short stacking energy: -75.304 Base-Backbone interact. energy: -1.085 local terms energy: -138.937995 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -197.520989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.520989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.520989 (E_RNA) where: Base-Base interactions energy: -69.264 where: short stacking energy: -43.018 Base-Backbone interact. energy: 0.172 local terms energy: -128.428366 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: 7.487 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -241.278885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.278885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.278885 (E_RNA) where: Base-Base interactions energy: -123.359 where: short stacking energy: -67.002 Base-Backbone interact. energy: 0.416 local terms energy: -118.335962 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -758.007355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.007355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.007355 (E_RNA) where: Base-Base interactions energy: -530.611 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.779 local terms energy: -226.617506 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -720.784180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.784180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.784180 (E_RNA) where: Base-Base interactions energy: -484.293 where: short stacking energy: -203.473 Base-Backbone interact. energy: -0.096 local terms energy: -236.395071 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -62.357 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -707.113432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.113432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.113432 (E_RNA) where: Base-Base interactions energy: -481.162 where: short stacking energy: -203.018 Base-Backbone interact. energy: 0.639 local terms energy: -226.589824 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -66.486 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -661.542306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.542306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.542306 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -188.828 Base-Backbone interact. energy: -1.231 local terms energy: -225.296572 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -63.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -510.347724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.347724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.347724 (E_RNA) where: Base-Base interactions energy: -329.493 where: short stacking energy: -144.392 Base-Backbone interact. energy: 2.372 local terms energy: -183.226733 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -476.117318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.117318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.117318 (E_RNA) where: Base-Base interactions energy: -306.154 where: short stacking energy: -139.177 Base-Backbone interact. energy: -1.241 local terms energy: -168.722716 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -27.186 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: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -474.237880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.237880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.237880 (E_RNA) where: Base-Base interactions energy: -321.468 where: short stacking energy: -134.091 Base-Backbone interact. energy: 3.454 local terms energy: -156.223727 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -286.324905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.324905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.324905 (E_RNA) where: Base-Base interactions energy: -133.623 where: short stacking energy: -74.359 Base-Backbone interact. energy: 0.300 local terms energy: -153.002170 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -9.981 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -196.007602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.007602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.007602 (E_RNA) where: Base-Base interactions energy: -60.572 where: short stacking energy: -50.501 Base-Backbone interact. energy: -0.959 local terms energy: -134.476725 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: 8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -189.477819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.477819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.477819 (E_RNA) where: Base-Base interactions energy: -48.623 where: short stacking energy: -41.047 Base-Backbone interact. energy: -1.454 local terms energy: -139.400387 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: 4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -769.847081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.847081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.847081 (E_RNA) where: Base-Base interactions energy: -526.246 where: short stacking energy: -225.699 Base-Backbone interact. energy: -0.036 local terms energy: -243.565306 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -72.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -726.642183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.642183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.642183 (E_RNA) where: Base-Base interactions energy: -501.889 where: short stacking energy: -207.464 Base-Backbone interact. energy: -1.463 local terms energy: -223.290342 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -689.053358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.053358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.053358 (E_RNA) where: Base-Base interactions energy: -443.297 where: short stacking energy: -193.749 Base-Backbone interact. energy: -0.577 local terms energy: -245.179283 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -62.570 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -668.819033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.819033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.819033 (E_RNA) where: Base-Base interactions energy: -450.503 where: short stacking energy: -198.435 Base-Backbone interact. energy: 0.727 local terms energy: -219.043406 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -529.812547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.812547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.812547 (E_RNA) where: Base-Base interactions energy: -323.361 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.751 local terms energy: -205.700863 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -32.896 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -464.706661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.706661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.706661 (E_RNA) where: Base-Base interactions energy: -280.858 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.074 local terms energy: -183.774434 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -32.246 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -515.838412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.838412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.838412 (E_RNA) where: Base-Base interactions energy: -326.642 where: short stacking energy: -126.528 Base-Backbone interact. energy: 1.979 local terms energy: -191.175782 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -246.828574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.828574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.828574 (E_RNA) where: Base-Base interactions energy: -102.926 where: short stacking energy: -59.809 Base-Backbone interact. energy: -2.480 local terms energy: -141.422318 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: 5.702 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -220.612849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.612849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.612849 (E_RNA) where: Base-Base interactions energy: -74.730 where: short stacking energy: -47.049 Base-Backbone interact. energy: -2.529 local terms energy: -143.353871 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: 2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -193.876084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.876084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.876084 (E_RNA) where: Base-Base interactions energy: -78.978 where: short stacking energy: -49.451 Base-Backbone interact. energy: -1.027 local terms energy: -113.871209 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: 9.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -772.844838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.844838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.844838 (E_RNA) where: Base-Base interactions energy: -515.835 where: short stacking energy: -225.438 Base-Backbone interact. energy: -0.084 local terms energy: -256.926307 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -731.694265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.694265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.694265 (E_RNA) where: Base-Base interactions energy: -512.333 where: short stacking energy: -213.460 Base-Backbone interact. energy: 0.194 local terms energy: -219.554932 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -61.807 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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -725.264466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.264466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.264466 (E_RNA) where: Base-Base interactions energy: -490.554 where: short stacking energy: -206.734 Base-Backbone interact. energy: -0.528 local terms energy: -234.182149 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -66.402 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -640.198113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.198113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.198113 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -183.536 Base-Backbone interact. energy: -0.639 local terms energy: -216.654938 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -576.722964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.722964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.722964 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.301 local terms energy: -203.046028 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -562.244578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.244578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.244578 (E_RNA) where: Base-Base interactions energy: -360.131 where: short stacking energy: -149.146 Base-Backbone interact. energy: -1.180 local terms energy: -200.934189 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -473.306733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.306733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.306733 (E_RNA) where: Base-Base interactions energy: -283.073 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.345 local terms energy: -189.889204 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -28.019 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -233.067454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.067454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.067454 (E_RNA) where: Base-Base interactions energy: -89.855 where: short stacking energy: -74.006 Base-Backbone interact. energy: -0.654 local terms energy: -142.558774 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -2.521 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: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -205.670590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.670590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.670590 (E_RNA) where: Base-Base interactions energy: -65.882 where: short stacking energy: -48.049 Base-Backbone interact. energy: -1.111 local terms energy: -138.678002 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: 0.581 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: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -193.716253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.716253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.716253 (E_RNA) where: Base-Base interactions energy: -63.404 where: short stacking energy: -55.862 Base-Backbone interact. energy: -0.156 local terms energy: -130.156086 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: 0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -770.784691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.784691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.784691 (E_RNA) where: Base-Base interactions energy: -525.040 where: short stacking energy: -221.837 Base-Backbone interact. energy: -0.341 local terms energy: -245.403092 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -78.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -736.886240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.886240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.886240 (E_RNA) where: Base-Base interactions energy: -499.934 where: short stacking energy: -207.287 Base-Backbone interact. energy: -0.412 local terms energy: -236.540962 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -66.816 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -718.308359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.308359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.308359 (E_RNA) where: Base-Base interactions energy: -474.789 where: short stacking energy: -208.526 Base-Backbone interact. energy: -0.438 local terms energy: -243.082302 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -639.009809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.009809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.009809 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -186.146 Base-Backbone interact. energy: 0.751 local terms energy: -209.112955 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -611.307686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.307686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.307686 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.096 local terms energy: -192.268997 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -530.842183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.842183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.842183 (E_RNA) where: Base-Base interactions energy: -334.414 where: short stacking energy: -153.315 Base-Backbone interact. energy: -1.601 local terms energy: -194.827115 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -481.412038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.412038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.412038 (E_RNA) where: Base-Base interactions energy: -302.629 where: short stacking energy: -145.111 Base-Backbone interact. energy: -0.571 local terms energy: -178.212107 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -27.057 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: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -234.055774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.055774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.055774 (E_RNA) where: Base-Base interactions energy: -80.181 where: short stacking energy: -73.432 Base-Backbone interact. energy: -0.519 local terms energy: -153.355215 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -210.447883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.447883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.447883 (E_RNA) where: Base-Base interactions energy: -74.433 where: short stacking energy: -56.888 Base-Backbone interact. energy: -1.045 local terms energy: -134.970167 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: 5.258 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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -211.528663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.528663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.528663 (E_RNA) where: Base-Base interactions energy: -86.320 where: short stacking energy: -69.433 Base-Backbone interact. energy: 0.420 local terms energy: -125.628685 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: 0.855 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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -759.153481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.153481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.153481 (E_RNA) where: Base-Base interactions energy: -508.016 where: short stacking energy: -211.667 Base-Backbone interact. energy: -0.188 local terms energy: -250.949610 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -73.273 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -737.061764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.061764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.061764 (E_RNA) where: Base-Base interactions energy: -499.750 where: short stacking energy: -214.020 Base-Backbone interact. energy: 3.050 local terms energy: -240.362057 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -725.397140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.397140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.397140 (E_RNA) where: Base-Base interactions energy: -481.863 where: short stacking energy: -195.321 Base-Backbone interact. energy: -0.837 local terms energy: -242.697408 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -648.984486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.984486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.984486 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -189.673 Base-Backbone interact. energy: -0.171 local terms energy: -216.475400 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -60.842 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -630.025455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.025455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.025455 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -169.625 Base-Backbone interact. energy: -1.280 local terms energy: -223.022624 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -49.409 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -518.414540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.414540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.414540 (E_RNA) where: Base-Base interactions energy: -337.685 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.429 local terms energy: -180.299909 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -464.047015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.047015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.047015 (E_RNA) where: Base-Base interactions energy: -277.529 where: short stacking energy: -134.539 Base-Backbone interact. energy: -0.386 local terms energy: -186.132013 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -26.823 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -225.664960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.664960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.664960 (E_RNA) where: Base-Base interactions energy: -87.008 where: short stacking energy: -67.244 Base-Backbone interact. energy: -0.592 local terms energy: -138.065484 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: 5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -202.304165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.304165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.304165 (E_RNA) where: Base-Base interactions energy: -59.782 where: short stacking energy: -36.069 Base-Backbone interact. energy: 0.182 local terms energy: -142.704792 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -188.849165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.849165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.849165 (E_RNA) where: Base-Base interactions energy: -68.161 where: short stacking energy: -44.427 Base-Backbone interact. energy: 0.731 local terms energy: -121.419907 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: 9.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -753.611794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.611794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.611794 (E_RNA) where: Base-Base interactions energy: -510.831 where: short stacking energy: -213.012 Base-Backbone interact. energy: -0.175 local terms energy: -242.605364 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -763.051155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.051155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.051155 (E_RNA) where: Base-Base interactions energy: -513.852 where: short stacking energy: -215.349 Base-Backbone interact. energy: 0.958 local terms energy: -250.157246 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -74.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -694.596263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.596263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.596263 (E_RNA) where: Base-Base interactions energy: -465.808 where: short stacking energy: -201.275 Base-Backbone interact. energy: 0.094 local terms energy: -228.882063 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -654.975392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.975392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.975392 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -191.135 Base-Backbone interact. energy: -1.001 local terms energy: -226.666341 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -69.767 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -581.894800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.894800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.894800 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -160.237 Base-Backbone interact. energy: 0.104 local terms energy: -186.060720 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -537.023382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.023382 (E_RNA) where: Base-Base interactions energy: -341.810 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.479 local terms energy: -194.733840 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -471.967231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.967231 (E_RNA) where: Base-Base interactions energy: -297.306 where: short stacking energy: -129.170 Base-Backbone interact. energy: -0.399 local terms energy: -174.261719 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -219.458634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.458634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.458634 (E_RNA) where: Base-Base interactions energy: -83.403 where: short stacking energy: -59.367 Base-Backbone interact. energy: -0.772 local terms energy: -135.284467 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: 2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -190.346283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.346283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.346283 (E_RNA) where: Base-Base interactions energy: -59.817 where: short stacking energy: -56.416 Base-Backbone interact. energy: -1.105 local terms energy: -129.424092 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -197.172302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.172302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.172302 (E_RNA) where: Base-Base interactions energy: -57.941 where: short stacking energy: -48.175 Base-Backbone interact. energy: -0.931 local terms energy: -138.300797 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: 4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -726.626195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.626195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.626195 (E_RNA) where: Base-Base interactions energy: -494.561 where: short stacking energy: -210.654 Base-Backbone interact. energy: -0.439 local terms energy: -231.625953 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -61.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -746.285325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.285325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.285325 (E_RNA) where: Base-Base interactions energy: -503.502 where: short stacking energy: -215.550 Base-Backbone interact. energy: -0.190 local terms energy: -242.593717 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -73.436 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -703.513818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.513818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.513818 (E_RNA) where: Base-Base interactions energy: -465.575 where: short stacking energy: -190.415 Base-Backbone interact. energy: -1.085 local terms energy: -236.854063 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -71.317 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -649.551712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.551712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.551712 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -182.563 Base-Backbone interact. energy: -0.132 local terms energy: -217.278779 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -603.189124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.189124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189124 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.452 local terms energy: -194.842463 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -528.420859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.420859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.420859 (E_RNA) where: Base-Base interactions energy: -336.800 where: short stacking energy: -158.183 Base-Backbone interact. energy: -1.894 local terms energy: -189.727385 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -498.706491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.706491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.706491 (E_RNA) where: Base-Base interactions energy: -319.064 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.400 local terms energy: -179.242322 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -27.580 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: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -218.111854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.111854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.111854 (E_RNA) where: Base-Base interactions energy: -91.016 where: short stacking energy: -48.597 Base-Backbone interact. energy: -0.738 local terms energy: -126.357743 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: 4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -201.974905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.974905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.974905 (E_RNA) where: Base-Base interactions energy: -68.636 where: short stacking energy: -44.784 Base-Backbone interact. energy: 1.805 local terms energy: -135.143880 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -16.105 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: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -201.250615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.250615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.250615 (E_RNA) where: Base-Base interactions energy: -79.380 where: short stacking energy: -29.986 Base-Backbone interact. energy: -1.371 local terms energy: -120.499749 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: 10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -741.570770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.570770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.570770 (E_RNA) where: Base-Base interactions energy: -497.734 where: short stacking energy: -210.230 Base-Backbone interact. energy: -0.678 local terms energy: -243.158155 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -59.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -759.319741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.319741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.319741 (E_RNA) where: Base-Base interactions energy: -517.181 where: short stacking energy: -197.275 Base-Backbone interact. energy: 1.250 local terms energy: -243.389015 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -707.124502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.124502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.124502 (E_RNA) where: Base-Base interactions energy: -475.255 where: short stacking energy: -207.151 Base-Backbone interact. energy: 0.749 local terms energy: -232.617670 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -71.344 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -659.713809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.713809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.713809 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -191.676 Base-Backbone interact. energy: -1.071 local terms energy: -224.149827 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -573.070870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.070870 (E_RNA) where: Base-Base interactions energy: -369.619 where: short stacking energy: -161.526 Base-Backbone interact. energy: 0.364 local terms energy: -203.815326 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -51.445 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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -538.161571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.161571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.161571 (E_RNA) where: Base-Base interactions energy: -350.837 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.358 local terms energy: -186.966998 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -53.890 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -473.930656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.930656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.930656 (E_RNA) where: Base-Base interactions energy: -291.363 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.027 local terms energy: -182.540887 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -227.468795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.468795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.468795 (E_RNA) where: Base-Base interactions energy: -70.078 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.532 local terms energy: -156.859002 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -12.387 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: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -209.509424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.509424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.509424 (E_RNA) where: Base-Base interactions energy: -64.692 where: short stacking energy: -47.820 Base-Backbone interact. energy: -0.961 local terms energy: -143.857212 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: 2.777 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -194.603568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.603568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.603568 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -42.953 Base-Backbone interact. energy: -0.517 local terms energy: -130.210008 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -743.133380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.133380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.133380 (E_RNA) where: Base-Base interactions energy: -497.803 where: short stacking energy: -203.908 Base-Backbone interact. energy: -0.108 local terms energy: -245.222186 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -67.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -764.939613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.939613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.939613 (E_RNA) where: Base-Base interactions energy: -526.761 where: short stacking energy: -233.130 Base-Backbone interact. energy: -0.206 local terms energy: -237.973076 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -77.818 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -714.545832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.545832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.545832 (E_RNA) where: Base-Base interactions energy: -469.112 where: short stacking energy: -209.105 Base-Backbone interact. energy: -0.362 local terms energy: -245.071171 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -72.077 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: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -663.604412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.604412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.604412 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -197.896 Base-Backbone interact. energy: 1.058 local terms energy: -222.714500 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -62.426 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: 403 Temperature: 1.100000 Total energy: -553.603442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.603442 (E_RNA) where: Base-Base interactions energy: -352.595 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.372 local terms energy: -200.636900 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -38.174 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: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -529.402657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.402657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.402657 (E_RNA) where: Base-Base interactions energy: -339.349 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.345 local terms energy: -189.708465 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -465.496911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.496911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.496911 (E_RNA) where: Base-Base interactions energy: -286.046 where: short stacking energy: -136.389 Base-Backbone interact. energy: 1.567 local terms energy: -181.018152 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -26.908 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: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -230.954292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.954292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.954292 (E_RNA) where: Base-Base interactions energy: -91.172 where: short stacking energy: -55.208 Base-Backbone interact. energy: 1.344 local terms energy: -141.125853 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -28.922 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -184.019165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.019165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.019165 (E_RNA) where: Base-Base interactions energy: -66.890 where: short stacking energy: -61.848 Base-Backbone interact. energy: -0.928 local terms energy: -116.200709 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -192.937312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.937312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.937312 (E_RNA) where: Base-Base interactions energy: -56.833 where: short stacking energy: -46.772 Base-Backbone interact. energy: -0.714 local terms energy: -135.391095 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: 8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -776.778669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.778669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.778669 (E_RNA) where: Base-Base interactions energy: -511.659 where: short stacking energy: -229.065 Base-Backbone interact. energy: -0.449 local terms energy: -264.670669 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -77.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -747.716291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.716291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.716291 (E_RNA) where: Base-Base interactions energy: -511.854 where: short stacking energy: -208.709 Base-Backbone interact. energy: -1.518 local terms energy: -234.344152 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -70.172 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -716.252681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.252681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.252681 (E_RNA) where: Base-Base interactions energy: -492.053 where: short stacking energy: -195.070 Base-Backbone interact. energy: -0.774 local terms energy: -223.425883 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -628.036797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.036797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.036797 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -184.948 Base-Backbone interact. energy: -1.995 local terms energy: -221.066139 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -560.497246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.497246 (E_RNA) where: Base-Base interactions energy: -361.522 where: short stacking energy: -158.676 Base-Backbone interact. energy: -1.065 local terms energy: -197.909712 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -525.382335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382335 (E_RNA) where: Base-Base interactions energy: -341.007 where: short stacking energy: -145.560 Base-Backbone interact. energy: 2.757 local terms energy: -187.132458 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -36.491 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -466.762034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.762034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.762034 (E_RNA) where: Base-Base interactions energy: -295.064 where: short stacking energy: -126.339 Base-Backbone interact. energy: -0.314 local terms energy: -171.384247 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -31.309 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -220.770282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.770282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.770282 (E_RNA) where: Base-Base interactions energy: -65.234 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.594 local terms energy: -154.942781 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -10.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -199.870725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.870725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.870725 (E_RNA) where: Base-Base interactions energy: -47.575 where: short stacking energy: -40.667 Base-Backbone interact. energy: -0.566 local terms energy: -151.730147 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -1.780 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -174.280806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.280806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.280806 (E_RNA) where: Base-Base interactions energy: -55.129 where: short stacking energy: -55.468 Base-Backbone interact. energy: 0.047 local terms energy: -119.198106 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -785.419608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.419608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.419608 (E_RNA) where: Base-Base interactions energy: -531.389 where: short stacking energy: -225.363 Base-Backbone interact. energy: -1.011 local terms energy: -253.019697 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -74.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -725.851674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.851674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.851674 (E_RNA) where: Base-Base interactions energy: -491.114 where: short stacking energy: -204.393 Base-Backbone interact. energy: -1.160 local terms energy: -233.578393 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -720.145218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.145218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.145218 (E_RNA) where: Base-Base interactions energy: -480.475 where: short stacking energy: -192.543 Base-Backbone interact. energy: 0.532 local terms energy: -240.202064 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -664.013531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.013531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.013531 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -171.156 Base-Backbone interact. energy: -1.919 local terms energy: -226.226725 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -62.902 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: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -551.094369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.094369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.094369 (E_RNA) where: Base-Base interactions energy: -345.801 where: short stacking energy: -153.583 Base-Backbone interact. energy: -1.094 local terms energy: -204.199812 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -536.697011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.697011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.697011 (E_RNA) where: Base-Base interactions energy: -348.168 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.120 local terms energy: -188.408655 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -33.567 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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -501.743652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.743652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.743652 (E_RNA) where: Base-Base interactions energy: -307.009 where: short stacking energy: -145.370 Base-Backbone interact. energy: -0.272 local terms energy: -194.461985 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -239.463855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.463855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.463855 (E_RNA) where: Base-Base interactions energy: -100.942 where: short stacking energy: -78.166 Base-Backbone interact. energy: -1.359 local terms energy: -137.163111 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -197.745026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.745026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.745026 (E_RNA) where: Base-Base interactions energy: -51.102 where: short stacking energy: -40.778 Base-Backbone interact. energy: -1.248 local terms energy: -145.394315 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: 4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -187.820073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.820073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.820073 (E_RNA) where: Base-Base interactions energy: -67.434 where: short stacking energy: -54.337 Base-Backbone interact. energy: -0.485 local terms energy: -119.900955 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -1.051 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: 406 Temperature: 0.900000 Total energy: -780.575313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.575313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.575313 (E_RNA) where: Base-Base interactions energy: -520.968 where: short stacking energy: -221.098 Base-Backbone interact. energy: -0.006 local terms energy: -259.601264 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -713.608890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.608890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.608890 (E_RNA) where: Base-Base interactions energy: -490.511 where: short stacking energy: -206.123 Base-Backbone interact. energy: -0.408 local terms energy: -222.690127 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -55.520 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -667.334120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.334120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.334120 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -189.253 Base-Backbone interact. energy: -1.245 local terms energy: -220.684666 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -688.540274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.540274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.540274 (E_RNA) where: Base-Base interactions energy: -462.356 where: short stacking energy: -187.057 Base-Backbone interact. energy: -0.865 local terms energy: -225.319426 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -64.778 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: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -594.649471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649471 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -162.409 Base-Backbone interact. energy: 0.578 local terms energy: -208.167621 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -51.705 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: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -594.253614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.253614 (E_RNA) where: Base-Base interactions energy: -386.637 where: short stacking energy: -161.502 Base-Backbone interact. energy: -1.025 local terms energy: -206.591431 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.223 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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -495.072841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.072841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.072841 (E_RNA) where: Base-Base interactions energy: -308.805 where: short stacking energy: -139.577 Base-Backbone interact. energy: 0.517 local terms energy: -186.784195 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -29.567 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -220.158692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.158692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.158692 (E_RNA) where: Base-Base interactions energy: -71.526 where: short stacking energy: -68.878 Base-Backbone interact. energy: 2.304 local terms energy: -150.936852 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -3.499 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -193.155824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.155824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.155824 (E_RNA) where: Base-Base interactions energy: -85.696 where: short stacking energy: -51.061 Base-Backbone interact. energy: 1.567 local terms energy: -109.026632 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: 2.775 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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -193.443964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.443964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.443964 (E_RNA) where: Base-Base interactions energy: -76.934 where: short stacking energy: -56.594 Base-Backbone interact. energy: 3.308 local terms energy: -119.818049 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: 4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -768.794348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.794348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.794348 (E_RNA) where: Base-Base interactions energy: -523.207 where: short stacking energy: -226.554 Base-Backbone interact. energy: -0.329 local terms energy: -245.258074 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -708.103516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.103516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.103516 (E_RNA) where: Base-Base interactions energy: -473.836 where: short stacking energy: -220.638 Base-Backbone interact. energy: -0.479 local terms energy: -233.788644 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -69.312 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: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -706.052707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.052707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.052707 (E_RNA) where: Base-Base interactions energy: -476.051 where: short stacking energy: -185.966 Base-Backbone interact. energy: -1.931 local terms energy: -228.070674 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -684.176146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.176146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.176146 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -199.964 Base-Backbone interact. energy: 0.458 local terms energy: -243.314861 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -68.219 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -560.731020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.731020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.731020 (E_RNA) where: Base-Base interactions energy: -364.126 where: short stacking energy: -158.557 Base-Backbone interact. energy: -1.131 local terms energy: -195.474306 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -582.260134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.260134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.260134 (E_RNA) where: Base-Base interactions energy: -392.286 where: short stacking energy: -160.467 Base-Backbone interact. energy: 0.632 local terms energy: -190.606812 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -429.425406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.425406 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -124.422 Base-Backbone interact. energy: -0.522 local terms energy: -175.698154 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -31.680 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -214.306859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.306859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.306859 (E_RNA) where: Base-Base interactions energy: -69.506 where: short stacking energy: -60.396 Base-Backbone interact. energy: 2.721 local terms energy: -147.521427 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -199.257878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.257878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.257878 (E_RNA) where: Base-Base interactions energy: -78.679 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.631 local terms energy: -119.947565 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -15.504 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -206.355269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.355269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.355269 (E_RNA) where: Base-Base interactions energy: -89.614 where: short stacking energy: -61.182 Base-Backbone interact. energy: 0.280 local terms energy: -117.021302 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -773.994565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.994565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.994565 (E_RNA) where: Base-Base interactions energy: -525.322 where: short stacking energy: -233.523 Base-Backbone interact. energy: -0.235 local terms energy: -248.437477 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -703.204215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.204215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.204215 (E_RNA) where: Base-Base interactions energy: -464.472 where: short stacking energy: -204.162 Base-Backbone interact. energy: 1.685 local terms energy: -240.416879 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -70.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -705.367371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.367371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.367371 (E_RNA) where: Base-Base interactions energy: -488.978 where: short stacking energy: -195.880 Base-Backbone interact. energy: -1.250 local terms energy: -215.139691 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -61.151 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: 408 Temperature: 1.050000 Total energy: -674.114849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.114849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.114849 (E_RNA) where: Base-Base interactions energy: -457.263 where: short stacking energy: -192.335 Base-Backbone interact. energy: -0.432 local terms energy: -216.420072 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -584.954073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954073 (E_RNA) where: Base-Base interactions energy: -384.974 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.358 local terms energy: -199.621821 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -29.334 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: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -585.873987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.873987 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -163.023 Base-Backbone interact. energy: 0.463 local terms energy: -201.922862 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -422.198031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.198031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.198031 (E_RNA) where: Base-Base interactions energy: -252.469 where: short stacking energy: -124.308 Base-Backbone interact. energy: -0.136 local terms energy: -169.593634 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -209.054194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.054194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.054194 (E_RNA) where: Base-Base interactions energy: -68.150 where: short stacking energy: -58.742 Base-Backbone interact. energy: 1.233 local terms energy: -142.137709 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -203.019902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.019902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.019902 (E_RNA) where: Base-Base interactions energy: -89.128 where: short stacking energy: -62.891 Base-Backbone interact. energy: -0.609 local terms energy: -113.283414 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -27.261 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -180.100956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.100956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.100956 (E_RNA) where: Base-Base interactions energy: -59.468 where: short stacking energy: -50.043 Base-Backbone interact. energy: 1.552 local terms energy: -122.185195 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -2.755 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -761.558083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.558083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.558083 (E_RNA) where: Base-Base interactions energy: -515.864 where: short stacking energy: -220.190 Base-Backbone interact. energy: 0.179 local terms energy: -245.872381 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -74.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -720.168772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.168772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.168772 (E_RNA) where: Base-Base interactions energy: -473.829 where: short stacking energy: -213.201 Base-Backbone interact. energy: -0.145 local terms energy: -246.194995 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -73.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -729.170329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.170329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.170329 (E_RNA) where: Base-Base interactions energy: -495.225 where: short stacking energy: -204.181 Base-Backbone interact. energy: -1.039 local terms energy: -232.906585 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -680.334130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.334130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.334130 (E_RNA) where: Base-Base interactions energy: -456.681 where: short stacking energy: -180.943 Base-Backbone interact. energy: -0.776 local terms energy: -222.877243 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -60.988 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: 409 Temperature: 1.100000 Total energy: -594.792119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.792119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.792119 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -185.249 Base-Backbone interact. energy: 0.178 local terms energy: -198.258896 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -565.678360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.678360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.678360 (E_RNA) where: Base-Base interactions energy: -366.894 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.363 local terms energy: -198.421527 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -421.590143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.590143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.590143 (E_RNA) where: Base-Base interactions energy: -255.844 where: short stacking energy: -107.323 Base-Backbone interact. energy: -0.579 local terms energy: -165.167333 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -213.317217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.317217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.317217 (E_RNA) where: Base-Base interactions energy: -81.031 where: short stacking energy: -68.503 Base-Backbone interact. energy: 0.446 local terms energy: -132.731713 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -215.781004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.781004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.781004 (E_RNA) where: Base-Base interactions energy: -79.688 where: short stacking energy: -54.280 Base-Backbone interact. energy: -1.036 local terms energy: -135.057161 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: 0.825 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -191.434711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.434711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.434711 (E_RNA) where: Base-Base interactions energy: -60.143 where: short stacking energy: -51.564 Base-Backbone interact. energy: 1.632 local terms energy: -132.924333 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: 3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -770.487105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.487105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.487105 (E_RNA) where: Base-Base interactions energy: -498.919 where: short stacking energy: -226.043 Base-Backbone interact. energy: -0.037 local terms energy: -271.531054 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -708.864135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.864135 (E_RNA) where: Base-Base interactions energy: -469.010 where: short stacking energy: -210.404 Base-Backbone interact. energy: -0.386 local terms energy: -239.467554 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -65.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -720.866406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.866406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.866406 (E_RNA) where: Base-Base interactions energy: -484.581 where: short stacking energy: -215.732 Base-Backbone interact. energy: -0.297 local terms energy: -235.987942 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -664.379037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.379037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.379037 (E_RNA) where: Base-Base interactions energy: -449.589 where: short stacking energy: -174.966 Base-Backbone interact. energy: 0.128 local terms energy: -214.917198 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -606.567383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567383 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.048 local terms energy: -202.680401 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -573.045763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.045763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.045763 (E_RNA) where: Base-Base interactions energy: -382.683 where: short stacking energy: -161.493 Base-Backbone interact. energy: 0.234 local terms energy: -190.596910 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -426.699932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.699932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.699932 (E_RNA) where: Base-Base interactions energy: -263.989 where: short stacking energy: -122.616 Base-Backbone interact. energy: 5.204 local terms energy: -167.915830 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -200.939966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.939966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.939966 (E_RNA) where: Base-Base interactions energy: -70.155 where: short stacking energy: -62.238 Base-Backbone interact. energy: -0.241 local terms energy: -130.543656 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: 5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -215.347783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.347783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.347783 (E_RNA) where: Base-Base interactions energy: -63.900 where: short stacking energy: -57.117 Base-Backbone interact. energy: -0.885 local terms energy: -150.563663 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -203.282176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.282176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.282176 (E_RNA) where: Base-Base interactions energy: -89.391 where: short stacking energy: -57.684 Base-Backbone interact. energy: 0.496 local terms energy: -114.387365 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: 4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -784.963480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.963480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.963480 (E_RNA) where: Base-Base interactions energy: -526.430 where: short stacking energy: -225.630 Base-Backbone interact. energy: -0.470 local terms energy: -258.064060 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -76.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -715.063677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.063677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.063677 (E_RNA) where: Base-Base interactions energy: -482.645 where: short stacking energy: -198.468 Base-Backbone interact. energy: -1.394 local terms energy: -231.024345 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -664.962477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.962477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.962477 (E_RNA) where: Base-Base interactions energy: -434.758 where: short stacking energy: -195.874 Base-Backbone interact. energy: -0.817 local terms energy: -229.387081 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -63.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -669.524484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.524484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.524484 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -190.161 Base-Backbone interact. energy: -0.516 local terms energy: -224.291202 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -589.469013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469013 (E_RNA) where: Base-Base interactions energy: -372.327 where: short stacking energy: -178.084 Base-Backbone interact. energy: -1.641 local terms energy: -215.501637 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -51.941 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -563.299231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299231 (E_RNA) where: Base-Base interactions energy: -354.555 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.225 local terms energy: -208.519193 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -433.322496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.322496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.322496 (E_RNA) where: Base-Base interactions energy: -254.505 where: short stacking energy: -106.318 Base-Backbone interact. energy: -1.508 local terms energy: -177.309301 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -22.437 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -236.334375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.334375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.334375 (E_RNA) where: Base-Base interactions energy: -90.823 where: short stacking energy: -46.737 Base-Backbone interact. energy: 0.749 local terms energy: -146.260220 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -0.579 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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -211.210190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.210190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.210190 (E_RNA) where: Base-Base interactions energy: -76.437 where: short stacking energy: -75.525 Base-Backbone interact. energy: 2.727 local terms energy: -137.500747 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -9.139 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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -189.809335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.809335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.809335 (E_RNA) where: Base-Base interactions energy: -72.518 where: short stacking energy: -49.446 Base-Backbone interact. energy: -0.555 local terms energy: -116.736464 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -763.742335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.742335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.742335 (E_RNA) where: Base-Base interactions energy: -521.242 where: short stacking energy: -231.645 Base-Backbone interact. energy: -0.029 local terms energy: -242.470690 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -80.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -741.978440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.978440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.978440 (E_RNA) where: Base-Base interactions energy: -502.383 where: short stacking energy: -202.497 Base-Backbone interact. energy: -1.961 local terms energy: -237.634349 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -71.017 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -662.786528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.786528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.786528 (E_RNA) where: Base-Base interactions energy: -447.124 where: short stacking energy: -178.657 Base-Backbone interact. energy: -1.112 local terms energy: -214.551337 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -646.008445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.008445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.008445 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -201.047 Base-Backbone interact. energy: -1.080 local terms energy: -213.773738 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -596.285854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.285854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.285854 (E_RNA) where: Base-Base interactions energy: -411.755 where: short stacking energy: -167.866 Base-Backbone interact. energy: -1.351 local terms energy: -183.180166 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -570.934293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.934293 (E_RNA) where: Base-Base interactions energy: -367.472 where: short stacking energy: -146.019 Base-Backbone interact. energy: -1.395 local terms energy: -202.067300 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -47.397 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -436.637713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.637713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.637713 (E_RNA) where: Base-Base interactions energy: -275.996 where: short stacking energy: -116.139 Base-Backbone interact. energy: 0.030 local terms energy: -160.671648 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -201.288958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.288958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.288958 (E_RNA) where: Base-Base interactions energy: -69.419 where: short stacking energy: -52.362 Base-Backbone interact. energy: -0.752 local terms energy: -131.117932 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: 9.989 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -206.473596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.473596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.473596 (E_RNA) where: Base-Base interactions energy: -77.416 where: short stacking energy: -62.203 Base-Backbone interact. energy: 2.180 local terms energy: -131.238322 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -199.700743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.700743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.700743 (E_RNA) where: Base-Base interactions energy: -77.435 where: short stacking energy: -41.706 Base-Backbone interact. energy: -1.136 local terms energy: -121.130439 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: 5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -763.709391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.709391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.709391 (E_RNA) where: Base-Base interactions energy: -514.474 where: short stacking energy: -228.506 Base-Backbone interact. energy: 0.405 local terms energy: -249.640397 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -72.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -744.887008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.887008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.887008 (E_RNA) where: Base-Base interactions energy: -501.393 where: short stacking energy: -211.243 Base-Backbone interact. energy: -0.249 local terms energy: -243.244870 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -73.522 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -687.489400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.489400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.489400 (E_RNA) where: Base-Base interactions energy: -468.232 where: short stacking energy: -207.580 Base-Backbone interact. energy: 4.435 local terms energy: -223.692587 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -67.347 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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -591.648881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.648881 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.652 local terms energy: -194.341645 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -637.802256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.802256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.802256 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -180.664 Base-Backbone interact. energy: 1.999 local terms energy: -219.326107 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -562.631408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.631408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.631408 (E_RNA) where: Base-Base interactions energy: -361.198 where: short stacking energy: -161.688 Base-Backbone interact. energy: -1.532 local terms energy: -199.902017 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -47.154 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -422.307884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.307884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.307884 (E_RNA) where: Base-Base interactions energy: -252.475 where: short stacking energy: -105.351 Base-Backbone interact. energy: 1.051 local terms energy: -170.883630 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -234.215529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.215529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.215529 (E_RNA) where: Base-Base interactions energy: -91.925 where: short stacking energy: -73.887 Base-Backbone interact. energy: -1.489 local terms energy: -140.800957 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -249.348151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.348151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.348151 (E_RNA) where: Base-Base interactions energy: -111.995 where: short stacking energy: -63.285 Base-Backbone interact. energy: 0.155 local terms energy: -137.508166 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -179.938082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.938082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.938082 (E_RNA) where: Base-Base interactions energy: -36.516 where: short stacking energy: -30.325 Base-Backbone interact. energy: 3.090 local terms energy: -146.512292 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: 4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -774.961854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.961854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.961854 (E_RNA) where: Base-Base interactions energy: -521.878 where: short stacking energy: -228.001 Base-Backbone interact. energy: -0.459 local terms energy: -252.624255 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -79.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -742.130576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.130576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.130576 (E_RNA) where: Base-Base interactions energy: -520.978 where: short stacking energy: -222.333 Base-Backbone interact. energy: -1.368 local terms energy: -219.784515 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -70.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -703.701068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.701068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.701068 (E_RNA) where: Base-Base interactions energy: -469.780 where: short stacking energy: -198.550 Base-Backbone interact. energy: -0.531 local terms energy: -233.389299 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -612.498717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.498717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.498717 (E_RNA) where: Base-Base interactions energy: -397.816 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.811 local terms energy: -213.872092 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -47.154 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -650.618157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.618157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.618157 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -188.560 Base-Backbone interact. energy: -0.590 local terms energy: -221.617496 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -68.259 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: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -541.296073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.296073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.296073 (E_RNA) where: Base-Base interactions energy: -349.371 where: short stacking energy: -144.028 Base-Backbone interact. energy: -1.107 local terms energy: -190.817902 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -420.241322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.241322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.241322 (E_RNA) where: Base-Base interactions energy: -261.799 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.357 local terms energy: -158.084572 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -22.233 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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -219.456108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.456108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.456108 (E_RNA) where: Base-Base interactions energy: -63.286 where: short stacking energy: -60.108 Base-Backbone interact. energy: -0.792 local terms energy: -155.377319 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -197.937173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.937173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.937173 (E_RNA) where: Base-Base interactions energy: -77.138 where: short stacking energy: -55.052 Base-Backbone interact. energy: -0.250 local terms energy: -120.549008 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -21.363 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -206.473277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.473277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.473277 (E_RNA) where: Base-Base interactions energy: -75.197 where: short stacking energy: -57.796 Base-Backbone interact. energy: 2.342 local terms energy: -133.618077 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: 7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -771.937650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.937650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.937650 (E_RNA) where: Base-Base interactions energy: -524.880 where: short stacking energy: -219.150 Base-Backbone interact. energy: -0.094 local terms energy: -246.963514 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -75.762 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: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -727.319929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.319929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.319929 (E_RNA) where: Base-Base interactions energy: -490.471 where: short stacking energy: -205.008 Base-Backbone interact. energy: 1.820 local terms energy: -238.668888 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -733.677142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.677142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.677142 (E_RNA) where: Base-Base interactions energy: -492.582 where: short stacking energy: -202.958 Base-Backbone interact. energy: -0.129 local terms energy: -240.966343 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -669.653647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.653647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.653647 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -181.488 Base-Backbone interact. energy: -0.576 local terms energy: -226.173512 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -633.345767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.345767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.345767 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -165.334 Base-Backbone interact. energy: -1.710 local terms energy: -203.823233 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -553.044156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.044156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044156 (E_RNA) where: Base-Base interactions energy: -351.161 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.830 local terms energy: -201.053287 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -33.905 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -432.417284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.417284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.417284 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -108.512 Base-Backbone interact. energy: 0.644 local terms energy: -172.186370 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -19.356 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: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -235.724650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.724650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.724650 (E_RNA) where: Base-Base interactions energy: -94.844 where: short stacking energy: -65.569 Base-Backbone interact. energy: 1.216 local terms energy: -142.096015 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -9.365 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: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -210.872670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.872670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.872670 (E_RNA) where: Base-Base interactions energy: -85.226 where: short stacking energy: -62.593 Base-Backbone interact. energy: -2.461 local terms energy: -123.185539 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -181.842208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.842208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.842208 (E_RNA) where: Base-Base interactions energy: -52.728 where: short stacking energy: -43.243 Base-Backbone interact. energy: -2.054 local terms energy: -127.060182 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: 3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -781.730382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.730382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.730382 (E_RNA) where: Base-Base interactions energy: -506.646 where: short stacking energy: -229.694 Base-Backbone interact. energy: -0.003 local terms energy: -275.080643 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -80.681 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -721.925271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.925271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.925271 (E_RNA) where: Base-Base interactions energy: -494.193 where: short stacking energy: -227.700 Base-Backbone interact. energy: -1.338 local terms energy: -226.394843 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -62.952 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -726.902092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.902092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.902092 (E_RNA) where: Base-Base interactions energy: -505.556 where: short stacking energy: -206.038 Base-Backbone interact. energy: 2.317 local terms energy: -223.662318 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -70.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -626.229634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.229634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.229634 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -194.126 Base-Backbone interact. energy: -0.777 local terms energy: -206.175377 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -59.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -635.674978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.674978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.674978 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -184.011 Base-Backbone interact. energy: 0.629 local terms energy: -213.237928 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -541.398206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.398206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.398206 (E_RNA) where: Base-Base interactions energy: -348.494 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.183 local terms energy: -192.720712 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -490.535852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.535852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.535852 (E_RNA) where: Base-Base interactions energy: -315.988 where: short stacking energy: -128.440 Base-Backbone interact. energy: 4.363 local terms energy: -178.910891 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -31.939 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: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -259.083169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.083169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.083169 (E_RNA) where: Base-Base interactions energy: -109.034 where: short stacking energy: -68.444 Base-Backbone interact. energy: -0.352 local terms energy: -149.697024 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -221.353524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.353524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.353524 (E_RNA) where: Base-Base interactions energy: -82.525 where: short stacking energy: -72.654 Base-Backbone interact. energy: 0.156 local terms energy: -138.983823 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -1.812 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -182.167643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.167643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.167643 (E_RNA) where: Base-Base interactions energy: -49.942 where: short stacking energy: -45.122 Base-Backbone interact. energy: -2.559 local terms energy: -129.667141 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: 4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -770.519599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.519599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.519599 (E_RNA) where: Base-Base interactions energy: -514.406 where: short stacking energy: -223.687 Base-Backbone interact. energy: -0.220 local terms energy: -255.892856 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -76.738 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -717.125188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.125188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.125188 (E_RNA) where: Base-Base interactions energy: -486.229 where: short stacking energy: -200.847 Base-Backbone interact. energy: 0.652 local terms energy: -231.547891 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -73.366 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -718.091124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.091124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.091124 (E_RNA) where: Base-Base interactions energy: -491.313 where: short stacking energy: -201.303 Base-Backbone interact. energy: 0.482 local terms energy: -227.260212 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -64.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -651.751658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.751658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.751658 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -187.646 Base-Backbone interact. energy: -1.703 local terms energy: -225.961031 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -614.110962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.110962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.110962 (E_RNA) where: Base-Base interactions energy: -401.321 where: short stacking energy: -173.983 Base-Backbone interact. energy: 0.800 local terms energy: -213.590180 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -571.875584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875584 (E_RNA) where: Base-Base interactions energy: -386.121 where: short stacking energy: -144.715 Base-Backbone interact. energy: 1.033 local terms energy: -186.787205 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -483.022204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.022204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.022204 (E_RNA) where: Base-Base interactions energy: -315.164 where: short stacking energy: -120.275 Base-Backbone interact. energy: -0.441 local terms energy: -167.416797 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -230.344097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.344097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.344097 (E_RNA) where: Base-Base interactions energy: -104.111 where: short stacking energy: -60.261 Base-Backbone interact. energy: 2.313 local terms energy: -128.546631 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -254.846669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.846669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.846669 (E_RNA) where: Base-Base interactions energy: -109.041 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.745 local terms energy: -145.060993 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -180.218969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.218969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.218969 (E_RNA) where: Base-Base interactions energy: -47.091 where: short stacking energy: -39.042 Base-Backbone interact. energy: -1.861 local terms energy: -131.267117 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: 20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -772.610339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.610339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.610339 (E_RNA) where: Base-Base interactions energy: -519.971 where: short stacking energy: -232.402 Base-Backbone interact. energy: -0.106 local terms energy: -252.533740 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -78.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -717.270178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.270178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.270178 (E_RNA) where: Base-Base interactions energy: -498.178 where: short stacking energy: -194.749 Base-Backbone interact. energy: -1.247 local terms energy: -217.845743 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -62.482 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -711.321646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.321646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.321646 (E_RNA) where: Base-Base interactions energy: -495.028 where: short stacking energy: -207.847 Base-Backbone interact. energy: 1.037 local terms energy: -217.330354 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -661.096751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.096751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.096751 (E_RNA) where: Base-Base interactions energy: -442.526 where: short stacking energy: -188.902 Base-Backbone interact. energy: -0.598 local terms energy: -217.972595 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -606.365446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.365446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.365446 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.849 local terms energy: -213.971685 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.059 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -598.577643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577643 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.411 local terms energy: -189.063516 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -54.874 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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -467.676313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.676313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.676313 (E_RNA) where: Base-Base interactions energy: -285.130 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.687 local terms energy: -181.858924 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -219.464100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.464100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.464100 (E_RNA) where: Base-Base interactions energy: -88.182 where: short stacking energy: -49.945 Base-Backbone interact. energy: -0.107 local terms energy: -131.174494 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: 2.205 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: 418 Temperature: 1.300000 Total energy: -257.112227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.112227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.112227 (E_RNA) where: Base-Base interactions energy: -114.473 where: short stacking energy: -61.498 Base-Backbone interact. energy: -0.820 local terms energy: -141.818523 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -198.192670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.192670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.192670 (E_RNA) where: Base-Base interactions energy: -70.268 where: short stacking energy: -50.944 Base-Backbone interact. energy: 1.099 local terms energy: -129.023036 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: 0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -777.502007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.502007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.502007 (E_RNA) where: Base-Base interactions energy: -526.920 where: short stacking energy: -240.264 Base-Backbone interact. energy: -0.010 local terms energy: -250.571650 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -722.987446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.987446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.987446 (E_RNA) where: Base-Base interactions energy: -488.889 where: short stacking energy: -196.777 Base-Backbone interact. energy: 1.931 local terms energy: -236.030083 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -68.671 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -730.709206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.709206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.709206 (E_RNA) where: Base-Base interactions energy: -495.620 where: short stacking energy: -210.704 Base-Backbone interact. energy: -0.230 local terms energy: -234.859856 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -62.128 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -671.017712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.017712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.017712 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -196.401 Base-Backbone interact. energy: -3.264 local terms energy: -232.542834 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -66.514 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -622.881739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.881739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.881739 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -178.086 Base-Backbone interact. energy: -1.198 local terms energy: -207.557480 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -25.119 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -593.258770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.258770 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.247 local terms energy: -192.132694 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -31.378 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -448.488251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.488251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.488251 (E_RNA) where: Base-Base interactions energy: -265.660 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.248 local terms energy: -182.580062 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -230.326492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.326492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.326492 (E_RNA) where: Base-Base interactions energy: -94.614 where: short stacking energy: -50.499 Base-Backbone interact. energy: -1.302 local terms energy: -134.410414 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: 8.732 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: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -217.324160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.324160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.324160 (E_RNA) where: Base-Base interactions energy: -77.771 where: short stacking energy: -51.866 Base-Backbone interact. energy: -1.150 local terms energy: -138.403257 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: 5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -194.824125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.824125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.824125 (E_RNA) where: Base-Base interactions energy: -66.834 where: short stacking energy: -64.232 Base-Backbone interact. energy: 3.354 local terms energy: -131.344299 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -781.906068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.906068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.906068 (E_RNA) where: Base-Base interactions energy: -526.515 where: short stacking energy: -224.408 Base-Backbone interact. energy: -0.726 local terms energy: -254.664280 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -80.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -736.487767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.487767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.487767 (E_RNA) where: Base-Base interactions energy: -487.018 where: short stacking energy: -212.946 Base-Backbone interact. energy: -1.259 local terms energy: -248.210801 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -72.565 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -681.946178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.946178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.946178 (E_RNA) where: Base-Base interactions energy: -446.095 where: short stacking energy: -201.677 Base-Backbone interact. energy: -1.298 local terms energy: -234.553545 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -693.390460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.390460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.390460 (E_RNA) where: Base-Base interactions energy: -469.844 where: short stacking energy: -194.320 Base-Backbone interact. energy: -2.475 local terms energy: -221.070971 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -58.864 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: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -602.498697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.498697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.498697 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -164.263 Base-Backbone interact. energy: 1.081 local terms energy: -195.439098 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -32.712 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: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -575.697366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.697366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697366 (E_RNA) where: Base-Base interactions energy: -386.112 where: short stacking energy: -146.095 Base-Backbone interact. energy: 0.739 local terms energy: -190.324222 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -493.017003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.017003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.017003 (E_RNA) where: Base-Base interactions energy: -302.995 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.497 local terms energy: -189.525218 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -27.756 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -227.541437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.541437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.541437 (E_RNA) where: Base-Base interactions energy: -77.641 where: short stacking energy: -69.961 Base-Backbone interact. energy: 2.002 local terms energy: -151.902961 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -5.704 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -197.256986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.256986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.256986 (E_RNA) where: Base-Base interactions energy: -67.577 where: short stacking energy: -46.250 Base-Backbone interact. energy: -1.113 local terms energy: -128.566309 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: 9.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -191.054565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.054565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.054565 (E_RNA) where: Base-Base interactions energy: -56.582 where: short stacking energy: -50.479 Base-Backbone interact. energy: -0.114 local terms energy: -134.358349 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -782.398563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.398563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.398563 (E_RNA) where: Base-Base interactions energy: -523.315 where: short stacking energy: -239.623 Base-Backbone interact. energy: -0.096 local terms energy: -258.986996 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -79.416 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -720.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.618595 (E_RNA) where: Base-Base interactions energy: -477.880 where: short stacking energy: -202.206 Base-Backbone interact. energy: -0.816 local terms energy: -241.923144 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -67.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -693.038585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.038585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.038585 (E_RNA) where: Base-Base interactions energy: -458.965 where: short stacking energy: -205.516 Base-Backbone interact. energy: -1.211 local terms energy: -232.862819 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -708.534838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.534838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.534838 (E_RNA) where: Base-Base interactions energy: -472.994 where: short stacking energy: -200.901 Base-Backbone interact. energy: -1.559 local terms energy: -233.982214 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -616.310033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.310033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.310033 (E_RNA) where: Base-Base interactions energy: -418.382 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.454 local terms energy: -197.473476 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -587.190839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190839 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.157 local terms energy: -190.890567 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -44.144 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -462.149836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.149836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.149836 (E_RNA) where: Base-Base interactions energy: -294.260 where: short stacking energy: -139.829 Base-Backbone interact. energy: -0.521 local terms energy: -167.368636 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -214.653647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.653647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.653647 (E_RNA) where: Base-Base interactions energy: -77.156 where: short stacking energy: -63.970 Base-Backbone interact. energy: 2.158 local terms energy: -139.655543 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -216.503857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.503857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.503857 (E_RNA) where: Base-Base interactions energy: -76.489 where: short stacking energy: -49.859 Base-Backbone interact. energy: 0.479 local terms energy: -140.494292 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -173.890147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.890147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.890147 (E_RNA) where: Base-Base interactions energy: -54.303 where: short stacking energy: -35.909 Base-Backbone interact. energy: 1.279 local terms energy: -120.865823 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: 14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -776.714260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.714260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.714260 (E_RNA) where: Base-Base interactions energy: -512.973 where: short stacking energy: -209.095 Base-Backbone interact. energy: -0.497 local terms energy: -263.244842 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -73.537 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -732.804965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.804965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.804965 (E_RNA) where: Base-Base interactions energy: -497.998 where: short stacking energy: -216.748 Base-Backbone interact. energy: -0.462 local terms energy: -234.345272 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -690.249034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.249034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.249034 (E_RNA) where: Base-Base interactions energy: -480.947 where: short stacking energy: -195.895 Base-Backbone interact. energy: -1.968 local terms energy: -207.334250 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -56.805 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: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -658.788223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.788223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.788223 (E_RNA) where: Base-Base interactions energy: -418.209 where: short stacking energy: -184.182 Base-Backbone interact. energy: -0.068 local terms energy: -240.511365 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -621.035558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.035558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.035558 (E_RNA) where: Base-Base interactions energy: -413.695 where: short stacking energy: -172.003 Base-Backbone interact. energy: -1.271 local terms energy: -206.068941 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -570.170886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.170886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170886 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -163.822 Base-Backbone interact. energy: 0.232 local terms energy: -190.640195 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -46.708 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -427.084078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.084078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.084078 (E_RNA) where: Base-Base interactions energy: -242.260 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.138 local terms energy: -184.686222 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -220.943718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.943718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.943718 (E_RNA) where: Base-Base interactions energy: -80.727 where: short stacking energy: -49.723 Base-Backbone interact. energy: -0.072 local terms energy: -140.144502 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -3.481 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: 422 Temperature: 1.300000 Total energy: -211.076844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.076844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.076844 (E_RNA) where: Base-Base interactions energy: -84.832 where: short stacking energy: -53.435 Base-Backbone interact. energy: -1.378 local terms energy: -124.866890 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: 8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -199.009012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.009012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.009012 (E_RNA) where: Base-Base interactions energy: -65.641 where: short stacking energy: -50.214 Base-Backbone interact. energy: -0.501 local terms energy: -132.867068 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: 6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -771.189357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.189357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.189357 (E_RNA) where: Base-Base interactions energy: -513.310 where: short stacking energy: -216.548 Base-Backbone interact. energy: -0.458 local terms energy: -257.421516 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -73.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -738.935885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.935885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.935885 (E_RNA) where: Base-Base interactions energy: -508.770 where: short stacking energy: -205.860 Base-Backbone interact. energy: -1.330 local terms energy: -228.836392 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -709.227549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.227549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.227549 (E_RNA) where: Base-Base interactions energy: -465.786 where: short stacking energy: -195.413 Base-Backbone interact. energy: -1.462 local terms energy: -241.980227 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -654.869590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.869590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.869590 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -193.166 Base-Backbone interact. energy: -0.727 local terms energy: -216.834498 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -637.923635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.923635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.923635 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -167.875 Base-Backbone interact. energy: 0.859 local terms energy: -223.849772 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -563.727241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727241 (E_RNA) where: Base-Base interactions energy: -369.527 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.245 local terms energy: -193.955498 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -28.003 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: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -500.585850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.585850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.585850 (E_RNA) where: Base-Base interactions energy: -314.957 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.386 local terms energy: -185.242808 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -242.296148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.296148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.296148 (E_RNA) where: Base-Base interactions energy: -89.004 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.932 local terms energy: -152.359336 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -200.933500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.933500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.933500 (E_RNA) where: Base-Base interactions energy: -66.054 where: short stacking energy: -55.527 Base-Backbone interact. energy: 1.492 local terms energy: -136.371163 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: 1.287 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: 423 Temperature: 1.350000 Total energy: -204.552388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.552388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.552388 (E_RNA) where: Base-Base interactions energy: -56.749 where: short stacking energy: -52.993 Base-Backbone interact. energy: -1.057 local terms energy: -146.746585 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: 3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -787.525662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.525662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.525662 (E_RNA) where: Base-Base interactions energy: -528.201 where: short stacking energy: -237.569 Base-Backbone interact. energy: -0.400 local terms energy: -258.924939 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -80.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -741.909823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.909823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.909823 (E_RNA) where: Base-Base interactions energy: -501.828 where: short stacking energy: -202.749 Base-Backbone interact. energy: -0.986 local terms energy: -239.095452 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -64.043 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: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -728.986391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.986391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.986391 (E_RNA) where: Base-Base interactions energy: -490.121 where: short stacking energy: -215.433 Base-Backbone interact. energy: -1.516 local terms energy: -237.348913 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -667.145391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.145391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.145391 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -193.371 Base-Backbone interact. energy: 0.360 local terms energy: -226.858752 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -613.025611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.025611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.025611 (E_RNA) where: Base-Base interactions energy: -383.090 where: short stacking energy: -155.322 Base-Backbone interact. energy: -1.232 local terms energy: -228.704205 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -58.464 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -570.019096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019096 (E_RNA) where: Base-Base interactions energy: -375.148 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.816 local terms energy: -194.055314 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -48.364 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -481.384119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.384119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.384119 (E_RNA) where: Base-Base interactions energy: -292.208 where: short stacking energy: -141.487 Base-Backbone interact. energy: -0.113 local terms energy: -189.062572 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -23.973 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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -207.582822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.582822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.582822 (E_RNA) where: Base-Base interactions energy: -56.694 where: short stacking energy: -52.615 Base-Backbone interact. energy: -0.524 local terms energy: -150.364891 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -19.531 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -229.661491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.661491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.661491 (E_RNA) where: Base-Base interactions energy: -88.487 where: short stacking energy: -56.769 Base-Backbone interact. energy: -0.186 local terms energy: -140.988648 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -197.803525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.803525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.803525 (E_RNA) where: Base-Base interactions energy: -72.057 where: short stacking energy: -59.174 Base-Backbone interact. energy: -1.154 local terms energy: -124.592563 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -0.525 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: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -777.552105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.552105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.552105 (E_RNA) where: Base-Base interactions energy: -516.243 where: short stacking energy: -231.121 Base-Backbone interact. energy: -0.010 local terms energy: -261.298997 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -79.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -723.665949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.665949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.665949 (E_RNA) where: Base-Base interactions energy: -494.049 where: short stacking energy: -202.923 Base-Backbone interact. energy: -0.801 local terms energy: -228.816930 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -65.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -732.896142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.896142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.896142 (E_RNA) where: Base-Base interactions energy: -491.901 where: short stacking energy: -199.904 Base-Backbone interact. energy: -0.541 local terms energy: -240.454078 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -73.104 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -707.812655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.812655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.812655 (E_RNA) where: Base-Base interactions energy: -479.910 where: short stacking energy: -218.918 Base-Backbone interact. energy: -1.283 local terms energy: -226.619719 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -75.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -604.868430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868430 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -157.017 Base-Backbone interact. energy: -1.952 local terms energy: -214.565214 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -566.267626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.267626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267626 (E_RNA) where: Base-Base interactions energy: -367.804 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.835 local terms energy: -197.628697 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -458.367531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.367531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.367531 (E_RNA) where: Base-Base interactions energy: -286.419 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.770 local terms energy: -171.178962 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -243.549216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.549216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.549216 (E_RNA) where: Base-Base interactions energy: -95.549 where: short stacking energy: -55.221 Base-Backbone interact. energy: -0.970 local terms energy: -147.030944 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -199.498770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.498770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.498770 (E_RNA) where: Base-Base interactions energy: -48.586 where: short stacking energy: -47.083 Base-Backbone interact. energy: -0.404 local terms energy: -150.508782 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -191.420252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.420252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.420252 (E_RNA) where: Base-Base interactions energy: -65.464 where: short stacking energy: -60.695 Base-Backbone interact. energy: 5.168 local terms energy: -131.125012 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -2.984 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: 426 Temperature: 0.900000 Total energy: -771.428855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.428855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.428855 (E_RNA) where: Base-Base interactions energy: -512.614 where: short stacking energy: -222.250 Base-Backbone interact. energy: -0.069 local terms energy: -258.746620 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -731.678474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.678474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.678474 (E_RNA) where: Base-Base interactions energy: -501.323 where: short stacking energy: -211.189 Base-Backbone interact. energy: -3.273 local terms energy: -227.082136 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -59.732 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -713.573674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.573674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.573674 (E_RNA) where: Base-Base interactions energy: -477.349 where: short stacking energy: -197.166 Base-Backbone interact. energy: -1.126 local terms energy: -235.099043 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -63.628 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -674.791226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.791226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.791226 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -201.548 Base-Backbone interact. energy: -1.558 local terms energy: -234.363286 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -65.124 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -599.785456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.785456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785456 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -167.264 Base-Backbone interact. energy: -1.498 local terms energy: -208.719396 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -597.867145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.867145 (E_RNA) where: Base-Base interactions energy: -400.860 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.931 local terms energy: -196.075733 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -54.314 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -444.817328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.817328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.817328 (E_RNA) where: Base-Base interactions energy: -282.088 where: short stacking energy: -123.424 Base-Backbone interact. energy: -1.111 local terms energy: -161.618275 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -263.005044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.005044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.005044 (E_RNA) where: Base-Base interactions energy: -133.349 where: short stacking energy: -73.889 Base-Backbone interact. energy: -0.120 local terms energy: -129.535398 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -212.393870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.393870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.393870 (E_RNA) where: Base-Base interactions energy: -87.209 where: short stacking energy: -45.604 Base-Backbone interact. energy: -0.427 local terms energy: -124.757954 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: 9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -175.805057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.805057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.805057 (E_RNA) where: Base-Base interactions energy: -39.423 where: short stacking energy: -34.706 Base-Backbone interact. energy: -0.745 local terms energy: -135.637237 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: 4.644 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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -775.747590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.747590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.747590 (E_RNA) where: Base-Base interactions energy: -523.881 where: short stacking energy: -232.998 Base-Backbone interact. energy: 0.126 local terms energy: -251.992435 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -75.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -753.663683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.663683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.663683 (E_RNA) where: Base-Base interactions energy: -507.461 where: short stacking energy: -216.230 Base-Backbone interact. energy: -1.204 local terms energy: -244.998290 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -67.523 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -709.700404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.700404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.700404 (E_RNA) where: Base-Base interactions energy: -487.200 where: short stacking energy: -197.408 Base-Backbone interact. energy: -0.474 local terms energy: -222.026448 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -60.227 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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -665.902030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.902030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.902030 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -194.217 Base-Backbone interact. energy: -0.647 local terms energy: -227.771165 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -71.127 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -590.405499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.405499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405499 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -157.601 Base-Backbone interact. energy: -2.516 local terms energy: -185.668561 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -588.182483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.182483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.182483 (E_RNA) where: Base-Base interactions energy: -372.853 where: short stacking energy: -150.105 Base-Backbone interact. energy: 0.389 local terms energy: -215.717763 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -51.672 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -443.109665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.109665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.109665 (E_RNA) where: Base-Base interactions energy: -269.926 where: short stacking energy: -118.806 Base-Backbone interact. energy: -0.254 local terms energy: -172.929593 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -26.727 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -230.780207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.780207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.780207 (E_RNA) where: Base-Base interactions energy: -101.340 where: short stacking energy: -75.185 Base-Backbone interact. energy: -1.096 local terms energy: -128.344307 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -295.690590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.690590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.690590 (E_RNA) where: Base-Base interactions energy: -141.675 where: short stacking energy: -66.702 Base-Backbone interact. energy: 0.001 local terms energy: -154.016693 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: 0.209 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -195.217251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.217251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.217251 (E_RNA) where: Base-Base interactions energy: -54.214 where: short stacking energy: -52.337 Base-Backbone interact. energy: 1.242 local terms energy: -142.244879 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -767.577486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.577486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.577486 (E_RNA) where: Base-Base interactions energy: -509.610 where: short stacking energy: -224.181 Base-Backbone interact. energy: -0.885 local terms energy: -257.082558 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -72.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -735.238189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.238189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.238189 (E_RNA) where: Base-Base interactions energy: -496.507 where: short stacking energy: -209.411 Base-Backbone interact. energy: -0.208 local terms energy: -238.523329 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -63.276 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: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -706.254567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.254567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.254567 (E_RNA) where: Base-Base interactions energy: -469.844 where: short stacking energy: -173.614 Base-Backbone interact. energy: 1.277 local terms energy: -237.687941 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -68.674 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -649.189563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.189563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.189563 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -180.407 Base-Backbone interact. energy: 1.219 local terms energy: -231.526401 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -64.710 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -597.096713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096713 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.395 local terms energy: -197.644993 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -41.024 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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -576.899924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899924 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -167.852 Base-Backbone interact. energy: 2.134 local terms energy: -193.016744 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -24.980 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: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -462.275043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.275043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.275043 (E_RNA) where: Base-Base interactions energy: -290.991 where: short stacking energy: -114.112 Base-Backbone interact. energy: 0.039 local terms energy: -171.323384 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -215.523853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.523853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.523853 (E_RNA) where: Base-Base interactions energy: -69.235 where: short stacking energy: -53.431 Base-Backbone interact. energy: -0.612 local terms energy: -145.676755 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -242.641719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.641719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.641719 (E_RNA) where: Base-Base interactions energy: -102.709 where: short stacking energy: -58.578 Base-Backbone interact. energy: 0.367 local terms energy: -140.298816 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -183.982147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.982147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.982147 (E_RNA) where: Base-Base interactions energy: -46.429 where: short stacking energy: -36.127 Base-Backbone interact. energy: 0.102 local terms energy: -137.655203 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: 9.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -764.960305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.960305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.960305 (E_RNA) where: Base-Base interactions energy: -512.357 where: short stacking energy: -225.307 Base-Backbone interact. energy: 0.389 local terms energy: -252.993009 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -738.216163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.216163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.216163 (E_RNA) where: Base-Base interactions energy: -503.843 where: short stacking energy: -210.221 Base-Backbone interact. energy: 0.401 local terms energy: -234.773899 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -705.641239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.641239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.641239 (E_RNA) where: Base-Base interactions energy: -470.538 where: short stacking energy: -197.850 Base-Backbone interact. energy: -0.472 local terms energy: -234.630685 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -62.711 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -646.700675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.700675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.700675 (E_RNA) where: Base-Base interactions energy: -435.905 where: short stacking energy: -193.777 Base-Backbone interact. energy: 0.325 local terms energy: -211.121329 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -597.211999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.211999 (E_RNA) where: Base-Base interactions energy: -394.179 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.845 local terms energy: -202.188130 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -41.399 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -564.873786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.873786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.873786 (E_RNA) where: Base-Base interactions energy: -364.720 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.738 local terms energy: -199.416110 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -458.213513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.213513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.213513 (E_RNA) where: Base-Base interactions energy: -273.067 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.490 local terms energy: -184.656318 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -290.738611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.738611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.738611 (E_RNA) where: Base-Base interactions energy: -129.976 where: short stacking energy: -69.680 Base-Backbone interact. energy: 2.975 local terms energy: -163.738370 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -10.915 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -209.157293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.157293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.157293 (E_RNA) where: Base-Base interactions energy: -69.066 where: short stacking energy: -48.856 Base-Backbone interact. energy: 3.648 local terms energy: -143.739245 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: 6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -183.114282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.114282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.114282 (E_RNA) where: Base-Base interactions energy: -50.259 where: short stacking energy: -47.076 Base-Backbone interact. energy: 0.944 local terms energy: -133.799450 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: 10.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -773.174382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.174382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.174382 (E_RNA) where: Base-Base interactions energy: -526.324 where: short stacking energy: -219.654 Base-Backbone interact. energy: -0.806 local terms energy: -246.044016 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -79.332 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -749.083672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.083672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.083672 (E_RNA) where: Base-Base interactions energy: -502.198 where: short stacking energy: -229.017 Base-Backbone interact. energy: 0.228 local terms energy: -247.113483 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -681.510961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.510961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.510961 (E_RNA) where: Base-Base interactions energy: -472.238 where: short stacking energy: -193.765 Base-Backbone interact. energy: -0.523 local terms energy: -208.750054 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -647.122216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.122216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.122216 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.409 local terms energy: -227.952016 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -65.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -575.595129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.595129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.595129 (E_RNA) where: Base-Base interactions energy: -373.918 where: short stacking energy: -174.041 Base-Backbone interact. energy: 0.132 local terms energy: -201.809007 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -595.390716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390716 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -153.174 Base-Backbone interact. energy: -1.398 local terms energy: -191.953091 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -402.099283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.099283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.099283 (E_RNA) where: Base-Base interactions energy: -235.262 where: short stacking energy: -107.668 Base-Backbone interact. energy: 0.399 local terms energy: -167.235834 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -216.889410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.889410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.889410 (E_RNA) where: Base-Base interactions energy: -76.865 where: short stacking energy: -53.390 Base-Backbone interact. energy: -1.477 local terms energy: -138.547369 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -214.159107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.159107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.159107 (E_RNA) where: Base-Base interactions energy: -90.080 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.621 local terms energy: -123.457405 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: 6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -187.532987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.532987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.532987 (E_RNA) where: Base-Base interactions energy: -67.623 where: short stacking energy: -59.342 Base-Backbone interact. energy: 0.003 local terms energy: -119.912826 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: 4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -769.912085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.912085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.912085 (E_RNA) where: Base-Base interactions energy: -521.397 where: short stacking energy: -217.178 Base-Backbone interact. energy: 1.486 local terms energy: -250.001218 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -741.360549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.360549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.360549 (E_RNA) where: Base-Base interactions energy: -509.071 where: short stacking energy: -216.144 Base-Backbone interact. energy: -0.454 local terms energy: -231.835566 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -684.727992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.727992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.727992 (E_RNA) where: Base-Base interactions energy: -464.119 where: short stacking energy: -188.663 Base-Backbone interact. energy: 0.329 local terms energy: -220.937638 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -57.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -669.868151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.868151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.868151 (E_RNA) where: Base-Base interactions energy: -455.904 where: short stacking energy: -203.723 Base-Backbone interact. energy: 1.956 local terms energy: -215.920533 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -58.567 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: 431 Temperature: 1.100000 Total energy: -590.191735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191735 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.561 local terms energy: -205.050862 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -606.558904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558904 (E_RNA) where: Base-Base interactions energy: -415.577 where: short stacking energy: -161.102 Base-Backbone interact. energy: -1.222 local terms energy: -189.760223 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -415.685016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.685016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.685016 (E_RNA) where: Base-Base interactions energy: -251.957 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.799 local terms energy: -162.929062 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -30.862 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: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -207.524704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.524704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.524704 (E_RNA) where: Base-Base interactions energy: -52.413 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.120 local terms energy: -154.991167 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: 6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -199.908831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.908831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.908831 (E_RNA) where: Base-Base interactions energy: -64.673 where: short stacking energy: -46.861 Base-Backbone interact. energy: 2.987 local terms energy: -138.222969 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: 10.781 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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -213.116103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.116103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.116103 (E_RNA) where: Base-Base interactions energy: -70.691 where: short stacking energy: -58.387 Base-Backbone interact. energy: -0.344 local terms energy: -142.081320 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: 5.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -769.240154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.240154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.240154 (E_RNA) where: Base-Base interactions energy: -517.171 where: short stacking energy: -222.087 Base-Backbone interact. energy: 2.199 local terms energy: -254.268863 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -744.426823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.426823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.426823 (E_RNA) where: Base-Base interactions energy: -509.903 where: short stacking energy: -212.734 Base-Backbone interact. energy: -0.124 local terms energy: -234.399765 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -69.578 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: 432 Temperature: 1.000000 Total energy: -687.228126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.228126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.228126 (E_RNA) where: Base-Base interactions energy: -457.482 where: short stacking energy: -187.548 Base-Backbone interact. energy: -0.782 local terms energy: -228.964847 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -59.117 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -638.431189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.431189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.431189 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -182.703 Base-Backbone interact. energy: -0.721 local terms energy: -219.821497 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -581.087809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.087809 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -167.531 Base-Backbone interact. energy: 0.399 local terms energy: -196.999250 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -573.271275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.271275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.271275 (E_RNA) where: Base-Base interactions energy: -373.299 where: short stacking energy: -148.980 Base-Backbone interact. energy: -1.047 local terms energy: -198.925166 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -418.067330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.067330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.067330 (E_RNA) where: Base-Base interactions energy: -255.325 where: short stacking energy: -113.234 Base-Backbone interact. energy: -1.184 local terms energy: -161.558400 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -23.218 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -227.065612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.065612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.065612 (E_RNA) where: Base-Base interactions energy: -94.943 where: short stacking energy: -59.133 Base-Backbone interact. energy: -1.949 local terms energy: -130.174181 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -197.991403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.991403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.991403 (E_RNA) where: Base-Base interactions energy: -50.910 where: short stacking energy: -44.648 Base-Backbone interact. energy: -2.616 local terms energy: -144.465620 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: 4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -195.431739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.431739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.431739 (E_RNA) where: Base-Base interactions energy: -62.164 where: short stacking energy: -51.744 Base-Backbone interact. energy: 0.755 local terms energy: -134.022936 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: 0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -773.041388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.041388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.041388 (E_RNA) where: Base-Base interactions energy: -518.011 where: short stacking energy: -222.072 Base-Backbone interact. energy: -0.185 local terms energy: -254.846181 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -750.978903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.978903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.978903 (E_RNA) where: Base-Base interactions energy: -508.909 where: short stacking energy: -210.873 Base-Backbone interact. energy: -0.849 local terms energy: -241.220412 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -708.850781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.850781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.850781 (E_RNA) where: Base-Base interactions energy: -491.166 where: short stacking energy: -205.775 Base-Backbone interact. energy: -0.415 local terms energy: -217.269274 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -63.288 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -672.966356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.966356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.966356 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.429 local terms energy: -228.993614 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -70.570 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -598.725917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.725917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.725917 (E_RNA) where: Base-Base interactions energy: -379.701 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.299 local terms energy: -218.726315 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -577.932537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.932537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932537 (E_RNA) where: Base-Base interactions energy: -379.662 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.604 local terms energy: -197.666551 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -468.079036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.079036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079036 (E_RNA) where: Base-Base interactions energy: -290.573 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.758 local terms energy: -176.748001 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -30.666 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -219.820136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.820136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.820136 (E_RNA) where: Base-Base interactions energy: -84.403 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.792 local terms energy: -134.625367 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -205.725477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.725477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.725477 (E_RNA) where: Base-Base interactions energy: -62.218 where: short stacking energy: -39.578 Base-Backbone interact. energy: 2.648 local terms energy: -146.155042 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: 11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -200.827992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.827992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.827992 (E_RNA) where: Base-Base interactions energy: -67.376 where: short stacking energy: -63.400 Base-Backbone interact. energy: -0.750 local terms energy: -132.701967 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -7.092 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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -779.249376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.249376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.249376 (E_RNA) where: Base-Base interactions energy: -528.801 where: short stacking energy: -220.683 Base-Backbone interact. energy: -0.165 local terms energy: -250.283449 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -69.981 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -739.157177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.157177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.157177 (E_RNA) where: Base-Base interactions energy: -510.543 where: short stacking energy: -211.773 Base-Backbone interact. energy: -0.980 local terms energy: -227.634096 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -71.753 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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -710.591661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.591661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.591661 (E_RNA) where: Base-Base interactions energy: -479.345 where: short stacking energy: -191.568 Base-Backbone interact. energy: -0.096 local terms energy: -231.151040 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -672.642969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.642969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.642969 (E_RNA) where: Base-Base interactions energy: -448.345 where: short stacking energy: -186.886 Base-Backbone interact. energy: -1.141 local terms energy: -223.157226 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -586.524684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.524684 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.889 local terms energy: -198.105656 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -544.010274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.010274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.010274 (E_RNA) where: Base-Base interactions energy: -362.461 where: short stacking energy: -140.679 Base-Backbone interact. energy: 0.147 local terms energy: -181.696848 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -44.609 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -480.147450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.147450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.147450 (E_RNA) where: Base-Base interactions energy: -302.838 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.656 local terms energy: -176.653274 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -37.182 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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -218.859768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.859768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.859768 (E_RNA) where: Base-Base interactions energy: -80.758 where: short stacking energy: -50.625 Base-Backbone interact. energy: -0.536 local terms energy: -137.566289 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -205.369016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.369016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.369016 (E_RNA) where: Base-Base interactions energy: -59.673 where: short stacking energy: -47.171 Base-Backbone interact. energy: -0.049 local terms energy: -145.647014 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: 7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -183.791478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.791478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.791478 (E_RNA) where: Base-Base interactions energy: -54.180 where: short stacking energy: -37.309 Base-Backbone interact. energy: 1.258 local terms energy: -130.869684 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: 9.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -768.020711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.020711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.020711 (E_RNA) where: Base-Base interactions energy: -521.631 where: short stacking energy: -223.801 Base-Backbone interact. energy: -0.317 local terms energy: -246.073283 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -763.219030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.219030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.219030 (E_RNA) where: Base-Base interactions energy: -515.986 where: short stacking energy: -209.882 Base-Backbone interact. energy: 1.528 local terms energy: -248.760700 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -712.079191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.079191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.079191 (E_RNA) where: Base-Base interactions energy: -479.764 where: short stacking energy: -206.229 Base-Backbone interact. energy: 0.601 local terms energy: -232.916182 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -66.871 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: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -670.417750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.417750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.417750 (E_RNA) where: Base-Base interactions energy: -447.755 where: short stacking energy: -192.948 Base-Backbone interact. energy: -0.543 local terms energy: -222.119557 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -592.342586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.342586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.342586 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.160 local terms energy: -209.829176 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -47.291 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -496.363800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.363800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.363800 (E_RNA) where: Base-Base interactions energy: -311.738 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.313 local terms energy: -184.313019 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -502.802403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.802403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.802403 (E_RNA) where: Base-Base interactions energy: -329.934 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.079 local terms energy: -172.789590 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -274.293007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.293007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.293007 (E_RNA) where: Base-Base interactions energy: -133.186 where: short stacking energy: -92.246 Base-Backbone interact. energy: -0.957 local terms energy: -140.149623 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -10.444 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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -246.383140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.383140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.383140 (E_RNA) where: Base-Base interactions energy: -104.179 where: short stacking energy: -66.802 Base-Backbone interact. energy: -0.393 local terms energy: -141.811049 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -194.955956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.955956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.955956 (E_RNA) where: Base-Base interactions energy: -69.037 where: short stacking energy: -30.825 Base-Backbone interact. energy: -2.452 local terms energy: -123.467107 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: 16.641 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: 436 Temperature: 0.900000 Total energy: -759.701801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.701801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.701801 (E_RNA) where: Base-Base interactions energy: -503.806 where: short stacking energy: -214.318 Base-Backbone interact. energy: -0.135 local terms energy: -255.759985 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -71.158 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -745.051158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.051158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.051158 (E_RNA) where: Base-Base interactions energy: -511.634 where: short stacking energy: -218.754 Base-Backbone interact. energy: -0.466 local terms energy: -232.951864 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -713.271556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.271556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.271556 (E_RNA) where: Base-Base interactions energy: -479.007 where: short stacking energy: -192.588 Base-Backbone interact. energy: 2.180 local terms energy: -236.444716 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -67.901 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -676.429560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.429560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.429560 (E_RNA) where: Base-Base interactions energy: -456.709 where: short stacking energy: -199.003 Base-Backbone interact. energy: -0.689 local terms energy: -219.031593 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -66.013 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -608.037870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.037870 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -178.333 Base-Backbone interact. energy: -0.705 local terms energy: -200.197770 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.791 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -478.087048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.087048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.087048 (E_RNA) where: Base-Base interactions energy: -286.610 where: short stacking energy: -142.513 Base-Backbone interact. energy: 0.528 local terms energy: -192.004638 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -485.768554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.768554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.768554 (E_RNA) where: Base-Base interactions energy: -289.907 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.629 local terms energy: -195.232372 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -220.684642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.684642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.684642 (E_RNA) where: Base-Base interactions energy: -88.115 where: short stacking energy: -64.771 Base-Backbone interact. energy: -0.973 local terms energy: -131.597609 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -4.378 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -204.349965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.349965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.349965 (E_RNA) where: Base-Base interactions energy: -73.306 where: short stacking energy: -51.285 Base-Backbone interact. energy: 1.328 local terms energy: -132.372066 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -23.261 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -181.817731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.817731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.817731 (E_RNA) where: Base-Base interactions energy: -56.022 where: short stacking energy: -53.328 Base-Backbone interact. energy: -0.261 local terms energy: -125.534265 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -779.408547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.408547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.408547 (E_RNA) where: Base-Base interactions energy: -535.304 where: short stacking energy: -228.994 Base-Backbone interact. energy: -0.188 local terms energy: -243.916735 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -76.342 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -736.428242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.428242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.428242 (E_RNA) where: Base-Base interactions energy: -510.456 where: short stacking energy: -219.933 Base-Backbone interact. energy: -0.365 local terms energy: -225.607302 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -67.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -750.677802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.677802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.677802 (E_RNA) where: Base-Base interactions energy: -516.629 where: short stacking energy: -205.626 Base-Backbone interact. energy: 0.505 local terms energy: -234.554381 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -590.040289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040289 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -173.898 Base-Backbone interact. energy: 4.597 local terms energy: -206.577658 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -643.293432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.293432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.293432 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -188.539 Base-Backbone interact. energy: -1.056 local terms energy: -208.362682 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -65.954 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -483.184206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.184206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.184206 (E_RNA) where: Base-Base interactions energy: -292.224 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.587 local terms energy: -190.373250 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -481.040135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.040135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.040135 (E_RNA) where: Base-Base interactions energy: -301.913 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.623 local terms energy: -178.503639 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -31.961 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -212.449202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.449202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.449202 (E_RNA) where: Base-Base interactions energy: -74.996 where: short stacking energy: -61.376 Base-Backbone interact. energy: -0.152 local terms energy: -137.302058 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -200.526638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.526638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.526638 (E_RNA) where: Base-Base interactions energy: -69.884 where: short stacking energy: -68.174 Base-Backbone interact. energy: -0.883 local terms energy: -129.760217 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -192.150680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.150680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.150680 (E_RNA) where: Base-Base interactions energy: -60.244 where: short stacking energy: -45.150 Base-Backbone interact. energy: 1.881 local terms energy: -133.787085 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -761.999269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.999269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.999269 (E_RNA) where: Base-Base interactions energy: -504.698 where: short stacking energy: -201.945 Base-Backbone interact. energy: -0.144 local terms energy: -257.158001 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -732.748777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.748777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.748777 (E_RNA) where: Base-Base interactions energy: -510.127 where: short stacking energy: -210.415 Base-Backbone interact. energy: 2.936 local terms energy: -225.557886 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -729.937882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.937882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.937882 (E_RNA) where: Base-Base interactions energy: -490.393 where: short stacking energy: -208.886 Base-Backbone interact. energy: -1.616 local terms energy: -237.928452 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -581.800732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.800732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.800732 (E_RNA) where: Base-Base interactions energy: -364.217 where: short stacking energy: -160.315 Base-Backbone interact. energy: 0.772 local terms energy: -218.355520 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -594.579760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.579760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579760 (E_RNA) where: Base-Base interactions energy: -390.907 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.750 local terms energy: -202.923212 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.898 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: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -505.787187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.787187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.787187 (E_RNA) where: Base-Base interactions energy: -304.718 where: short stacking energy: -145.350 Base-Backbone interact. energy: -0.200 local terms energy: -200.869874 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -468.417995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.417995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.417995 (E_RNA) where: Base-Base interactions energy: -287.878 where: short stacking energy: -129.324 Base-Backbone interact. energy: -1.460 local terms energy: -179.079843 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -21.948 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -223.189849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.189849 (E_RNA) where: Base-Base interactions energy: -82.823 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.065 local terms energy: -140.301590 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -25.789 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -213.217472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.217472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.217472 (E_RNA) where: Base-Base interactions energy: -92.361 where: short stacking energy: -51.273 Base-Backbone interact. energy: 1.526 local terms energy: -122.382173 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -185.664630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.664630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.664630 (E_RNA) where: Base-Base interactions energy: -57.580 where: short stacking energy: -42.266 Base-Backbone interact. energy: 0.880 local terms energy: -128.964457 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: 3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -767.545420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.545420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.545420 (E_RNA) where: Base-Base interactions energy: -517.784 where: short stacking energy: -217.119 Base-Backbone interact. energy: -0.311 local terms energy: -249.450088 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -74.965 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -759.841517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.841517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.841517 (E_RNA) where: Base-Base interactions energy: -524.156 where: short stacking energy: -219.085 Base-Backbone interact. energy: -0.597 local terms energy: -235.088687 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -72.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -702.213140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.213140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.213140 (E_RNA) where: Base-Base interactions energy: -480.310 where: short stacking energy: -200.415 Base-Backbone interact. energy: -0.787 local terms energy: -221.115481 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -64.848 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -646.395637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.395637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.395637 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -177.808 Base-Backbone interact. energy: -0.452 local terms energy: -221.420667 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -570.509812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.509812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.509812 (E_RNA) where: Base-Base interactions energy: -387.956 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.252 local terms energy: -182.301401 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -42.976 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -532.667411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.667411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.667411 (E_RNA) where: Base-Base interactions energy: -335.689 where: short stacking energy: -135.282 Base-Backbone interact. energy: 0.028 local terms energy: -197.006363 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -438.316219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.316219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.316219 (E_RNA) where: Base-Base interactions energy: -254.999 where: short stacking energy: -113.497 Base-Backbone interact. energy: 1.953 local terms energy: -185.269814 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -32.007 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: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -208.549210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.549210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.549210 (E_RNA) where: Base-Base interactions energy: -66.426 where: short stacking energy: -46.233 Base-Backbone interact. energy: -0.226 local terms energy: -141.897574 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: 8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -196.101856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.101856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.101856 (E_RNA) where: Base-Base interactions energy: -62.034 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.709 local terms energy: -133.358259 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -16.543 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: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -190.899022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.899022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.899022 (E_RNA) where: Base-Base interactions energy: -61.643 where: short stacking energy: -53.476 Base-Backbone interact. energy: 8.873 local terms energy: -138.129557 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -775.574501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.574501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.574501 (E_RNA) where: Base-Base interactions energy: -534.520 where: short stacking energy: -233.151 Base-Backbone interact. energy: 1.795 local terms energy: -242.849266 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -727.651932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.651932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.651932 (E_RNA) where: Base-Base interactions energy: -516.027 where: short stacking energy: -202.938 Base-Backbone interact. energy: -0.980 local terms energy: -210.645196 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -65.852 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -710.638944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.638944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.638944 (E_RNA) where: Base-Base interactions energy: -494.982 where: short stacking energy: -199.902 Base-Backbone interact. energy: -1.063 local terms energy: -214.593779 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -59.724 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -616.593311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.593311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.593311 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.476 local terms energy: -201.729368 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -44.487 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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -590.426098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.426098 (E_RNA) where: Base-Base interactions energy: -362.868 where: short stacking energy: -162.614 Base-Backbone interact. energy: -1.133 local terms energy: -226.424333 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -571.265756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265756 (E_RNA) where: Base-Base interactions energy: -373.505 where: short stacking energy: -152.743 Base-Backbone interact. energy: 0.636 local terms energy: -198.396241 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -484.706059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.706059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.706059 (E_RNA) where: Base-Base interactions energy: -316.476 where: short stacking energy: -111.756 Base-Backbone interact. energy: 1.092 local terms energy: -169.322671 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -23.369 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -213.898835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.898835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.898835 (E_RNA) where: Base-Base interactions energy: -89.972 where: short stacking energy: -71.006 Base-Backbone interact. energy: -0.710 local terms energy: -123.216701 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: 1.552 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: 440 Temperature: 1.300000 Total energy: -196.098029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.098029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.098029 (E_RNA) where: Base-Base interactions energy: -59.780 where: short stacking energy: -47.492 Base-Backbone interact. energy: -0.255 local terms energy: -136.062741 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -173.621435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.621435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.621435 (E_RNA) where: Base-Base interactions energy: -63.282 where: short stacking energy: -48.250 Base-Backbone interact. energy: 1.487 local terms energy: -111.826725 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: 14.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -785.602334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.602334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.602334 (E_RNA) where: Base-Base interactions energy: -536.833 where: short stacking energy: -217.594 Base-Backbone interact. energy: 2.087 local terms energy: -250.856031 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -76.072 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -742.424646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.424646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.424646 (E_RNA) where: Base-Base interactions energy: -506.430 where: short stacking energy: -196.833 Base-Backbone interact. energy: -0.164 local terms energy: -235.830429 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -711.193905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.193905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.193905 (E_RNA) where: Base-Base interactions energy: -492.026 where: short stacking energy: -201.341 Base-Backbone interact. energy: -0.807 local terms energy: -218.360530 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -58.993 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -646.924218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.924218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.924218 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -196.233 Base-Backbone interact. energy: 0.811 local terms energy: -230.643434 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -553.290784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.290784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290784 (E_RNA) where: Base-Base interactions energy: -345.007 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.457 local terms energy: -207.826996 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -50.542 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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -541.383550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.383550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.383550 (E_RNA) where: Base-Base interactions energy: -350.018 where: short stacking energy: -132.707 Base-Backbone interact. energy: 0.327 local terms energy: -191.693017 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -493.698861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.698861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.698861 (E_RNA) where: Base-Base interactions energy: -317.757 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.407 local terms energy: -175.534836 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -218.868938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.868938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.868938 (E_RNA) where: Base-Base interactions energy: -77.028 where: short stacking energy: -63.571 Base-Backbone interact. energy: 0.191 local terms energy: -142.031987 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -206.019036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.019036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.019036 (E_RNA) where: Base-Base interactions energy: -64.442 where: short stacking energy: -65.042 Base-Backbone interact. energy: 2.702 local terms energy: -144.278563 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -174.866197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.866197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.866197 (E_RNA) where: Base-Base interactions energy: -59.514 where: short stacking energy: -56.620 Base-Backbone interact. energy: 0.170 local terms energy: -115.522289 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: 6.393 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: 442 Temperature: 0.900000 Total energy: -782.487303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.487303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.487303 (E_RNA) where: Base-Base interactions energy: -534.156 where: short stacking energy: -212.144 Base-Backbone interact. energy: -0.905 local terms energy: -247.425830 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -67.770 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -739.246953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.246953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.246953 (E_RNA) where: Base-Base interactions energy: -499.449 where: short stacking energy: -204.078 Base-Backbone interact. energy: 3.225 local terms energy: -243.023519 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -68.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -718.271007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.271007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.271007 (E_RNA) where: Base-Base interactions energy: -491.395 where: short stacking energy: -204.315 Base-Backbone interact. energy: -1.035 local terms energy: -225.840635 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -639.453104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.453104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.453104 (E_RNA) where: Base-Base interactions energy: -440.521 where: short stacking energy: -199.092 Base-Backbone interact. energy: -0.527 local terms energy: -198.404744 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -555.000282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000282 (E_RNA) where: Base-Base interactions energy: -349.525 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.288 local terms energy: -205.187190 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -561.137802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.137802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.137802 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -155.827 Base-Backbone interact. energy: 4.538 local terms energy: -188.680980 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -45.976 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: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -539.480054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.480054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.480054 (E_RNA) where: Base-Base interactions energy: -334.621 where: short stacking energy: -161.058 Base-Backbone interact. energy: 4.143 local terms energy: -209.002169 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -212.197416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.197416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.197416 (E_RNA) where: Base-Base interactions energy: -86.267 where: short stacking energy: -62.800 Base-Backbone interact. energy: 0.472 local terms energy: -126.401899 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -1.001 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -190.572856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.572856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.572856 (E_RNA) where: Base-Base interactions energy: -62.876 where: short stacking energy: -47.829 Base-Backbone interact. energy: -1.106 local terms energy: -126.591046 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: 1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -214.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.577296 (E_RNA) where: Base-Base interactions energy: -103.912 where: short stacking energy: -55.762 Base-Backbone interact. energy: -0.519 local terms energy: -110.146198 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -759.352636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.352636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.352636 (E_RNA) where: Base-Base interactions energy: -513.089 where: short stacking energy: -226.290 Base-Backbone interact. energy: -0.495 local terms energy: -245.769166 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -713.399652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.399652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.399652 (E_RNA) where: Base-Base interactions energy: -496.009 where: short stacking energy: -203.089 Base-Backbone interact. energy: 0.122 local terms energy: -217.513364 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -703.163595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.163595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.163595 (E_RNA) where: Base-Base interactions energy: -482.747 where: short stacking energy: -200.737 Base-Backbone interact. energy: -0.787 local terms energy: -219.629502 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -648.487006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.487006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.487006 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.850 local terms energy: -236.065344 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -568.633985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.633985 (E_RNA) where: Base-Base interactions energy: -369.913 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.415 local terms energy: -198.306711 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.005 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -554.047938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047938 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -136.988 Base-Backbone interact. energy: -0.977 local terms energy: -197.977806 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -496.049976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.049976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.049976 (E_RNA) where: Base-Base interactions energy: -309.389 where: short stacking energy: -135.738 Base-Backbone interact. energy: 1.853 local terms energy: -188.514707 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -230.203567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.203567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.203567 (E_RNA) where: Base-Base interactions energy: -103.303 where: short stacking energy: -57.302 Base-Backbone interact. energy: -1.686 local terms energy: -125.214537 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: 8.384 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: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -198.181764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.181764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.181764 (E_RNA) where: Base-Base interactions energy: -51.533 where: short stacking energy: -49.133 Base-Backbone interact. energy: -0.797 local terms energy: -145.850838 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -198.051612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.051612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.051612 (E_RNA) where: Base-Base interactions energy: -87.704 where: short stacking energy: -56.411 Base-Backbone interact. energy: -0.736 local terms energy: -109.611222 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: 15.545 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -768.455248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.455248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.455248 (E_RNA) where: Base-Base interactions energy: -516.576 where: short stacking energy: -225.882 Base-Backbone interact. energy: -0.117 local terms energy: -251.761599 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -722.702801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.702801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.702801 (E_RNA) where: Base-Base interactions energy: -482.516 where: short stacking energy: -198.795 Base-Backbone interact. energy: -1.239 local terms energy: -238.948347 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -713.055190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.055190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.055190 (E_RNA) where: Base-Base interactions energy: -485.186 where: short stacking energy: -201.485 Base-Backbone interact. energy: -0.772 local terms energy: -227.097322 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -63.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -654.635485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.635485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.635485 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -168.652 Base-Backbone interact. energy: -1.791 local terms energy: -211.991523 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -583.048945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048945 (E_RNA) where: Base-Base interactions energy: -394.197 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.186 local terms energy: -188.665353 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -546.908949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.908949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.908949 (E_RNA) where: Base-Base interactions energy: -361.030 where: short stacking energy: -163.353 Base-Backbone interact. energy: -1.538 local terms energy: -184.341597 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -40.717 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -488.435917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.435917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435917 (E_RNA) where: Base-Base interactions energy: -312.755 where: short stacking energy: -153.730 Base-Backbone interact. energy: 0.897 local terms energy: -176.578476 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -37.164 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -213.998638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.998638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.998638 (E_RNA) where: Base-Base interactions energy: -76.450 where: short stacking energy: -52.922 Base-Backbone interact. energy: 0.615 local terms energy: -138.163983 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: 1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -219.968094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.968094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.968094 (E_RNA) where: Base-Base interactions energy: -82.894 where: short stacking energy: -38.292 Base-Backbone interact. energy: -0.619 local terms energy: -136.455040 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: 3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -201.869456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.869456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.869456 (E_RNA) where: Base-Base interactions energy: -70.904 where: short stacking energy: -47.161 Base-Backbone interact. energy: -2.380 local terms energy: -128.585982 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -772.094781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.094781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.094781 (E_RNA) where: Base-Base interactions energy: -521.829 where: short stacking energy: -224.175 Base-Backbone interact. energy: -1.464 local terms energy: -248.801904 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -736.676119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.676119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.676119 (E_RNA) where: Base-Base interactions energy: -496.525 where: short stacking energy: -209.906 Base-Backbone interact. energy: 1.326 local terms energy: -241.476798 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -727.353354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.353354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.353354 (E_RNA) where: Base-Base interactions energy: -492.152 where: short stacking energy: -215.748 Base-Backbone interact. energy: -2.291 local terms energy: -232.910725 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -74.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -647.664977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.664977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.664977 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -186.997 Base-Backbone interact. energy: -0.739 local terms energy: -213.755280 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -604.148657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148657 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.976 local terms energy: -207.504330 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -52.518 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -502.594529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.594529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.594529 (E_RNA) where: Base-Base interactions energy: -317.437 where: short stacking energy: -134.374 Base-Backbone interact. energy: 1.722 local terms energy: -186.879379 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -35.670 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -503.822407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.822407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.822407 (E_RNA) where: Base-Base interactions energy: -321.711 where: short stacking energy: -128.424 Base-Backbone interact. energy: 0.829 local terms energy: -182.939449 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -29.060 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: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -217.826873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.826873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.826873 (E_RNA) where: Base-Base interactions energy: -68.536 where: short stacking energy: -60.916 Base-Backbone interact. energy: 0.797 local terms energy: -150.087363 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -215.697143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.697143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.697143 (E_RNA) where: Base-Base interactions energy: -86.162 where: short stacking energy: -67.829 Base-Backbone interact. energy: -0.675 local terms energy: -128.859596 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -202.014538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.014538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.014538 (E_RNA) where: Base-Base interactions energy: -64.293 where: short stacking energy: -43.964 Base-Backbone interact. energy: 2.980 local terms energy: -140.701121 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: 7.524 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -763.867485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.867485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.867485 (E_RNA) where: Base-Base interactions energy: -514.024 where: short stacking energy: -218.460 Base-Backbone interact. energy: -0.042 local terms energy: -249.801319 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -70.720 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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -738.237959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.237959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.237959 (E_RNA) where: Base-Base interactions energy: -490.211 where: short stacking energy: -210.848 Base-Backbone interact. energy: -0.244 local terms energy: -247.782995 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -74.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -711.747749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.747749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.747749 (E_RNA) where: Base-Base interactions energy: -480.575 where: short stacking energy: -197.773 Base-Backbone interact. energy: -0.668 local terms energy: -230.505139 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -66.380 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: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -626.531930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.531930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.531930 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.846 local terms energy: -207.732061 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -598.551391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.551391 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -175.476 Base-Backbone interact. energy: -1.137 local terms energy: -198.351772 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -51.767 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: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -535.490203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.490203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.490203 (E_RNA) where: Base-Base interactions energy: -335.841 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.201 local terms energy: -199.448091 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -47.340 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -448.369904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.369904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.369904 (E_RNA) where: Base-Base interactions energy: -276.207 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.439 local terms energy: -171.723714 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -18.680 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -224.888504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.888504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.888504 (E_RNA) where: Base-Base interactions energy: -79.334 where: short stacking energy: -62.487 Base-Backbone interact. energy: 1.123 local terms energy: -146.677517 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: 2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -195.094255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.094255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.094255 (E_RNA) where: Base-Base interactions energy: -63.882 where: short stacking energy: -51.864 Base-Backbone interact. energy: 0.008 local terms energy: -131.220978 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: 2.951 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -180.132125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.132125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.132125 (E_RNA) where: Base-Base interactions energy: -58.850 where: short stacking energy: -49.272 Base-Backbone interact. energy: -0.836 local terms energy: -120.446525 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: 7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -759.674083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.674083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.674083 (E_RNA) where: Base-Base interactions energy: -527.270 where: short stacking energy: -193.877 Base-Backbone interact. energy: -0.301 local terms energy: -232.103147 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -63.822 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -759.904178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.904178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.904178 (E_RNA) where: Base-Base interactions energy: -522.706 where: short stacking energy: -218.483 Base-Backbone interact. energy: -1.456 local terms energy: -235.742234 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -68.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -726.956688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.956688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.956688 (E_RNA) where: Base-Base interactions energy: -504.472 where: short stacking energy: -208.171 Base-Backbone interact. energy: -0.646 local terms energy: -221.838561 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -66.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -649.507913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.507913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.507913 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -185.787 Base-Backbone interact. energy: -0.141 local terms energy: -226.825587 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -607.211006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.211006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211006 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -187.560 Base-Backbone interact. energy: -0.097 local terms energy: -201.216764 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -497.178299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.178299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.178299 (E_RNA) where: Base-Base interactions energy: -296.162 where: short stacking energy: -134.861 Base-Backbone interact. energy: -2.075 local terms energy: -198.941243 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -477.490538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.490538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.490538 (E_RNA) where: Base-Base interactions energy: -299.476 where: short stacking energy: -133.359 Base-Backbone interact. energy: 0.781 local terms energy: -178.795619 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -228.167884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.167884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.167884 (E_RNA) where: Base-Base interactions energy: -77.799 where: short stacking energy: -63.167 Base-Backbone interact. energy: -0.877 local terms energy: -149.492159 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -11.209 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: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -200.427750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.427750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.427750 (E_RNA) where: Base-Base interactions energy: -80.231 where: short stacking energy: -52.438 Base-Backbone interact. energy: -1.132 local terms energy: -119.064514 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: 5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -187.960784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.960784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.960784 (E_RNA) where: Base-Base interactions energy: -57.357 where: short stacking energy: -47.200 Base-Backbone interact. energy: -0.578 local terms energy: -130.026351 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: 5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -755.260727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.260727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.260727 (E_RNA) where: Base-Base interactions energy: -505.637 where: short stacking energy: -213.949 Base-Backbone interact. energy: -0.060 local terms energy: -249.563575 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -67.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -783.165830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.165830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.165830 (E_RNA) where: Base-Base interactions energy: -536.505 where: short stacking energy: -228.833 Base-Backbone interact. energy: -1.087 local terms energy: -245.573513 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -67.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -723.086398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.086398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.086398 (E_RNA) where: Base-Base interactions energy: -484.645 where: short stacking energy: -209.694 Base-Backbone interact. energy: -0.655 local terms energy: -237.785949 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -648.007429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.007429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.007429 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -193.962 Base-Backbone interact. energy: -0.105 local terms energy: -210.459370 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -63.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -584.609525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609525 (E_RNA) where: Base-Base interactions energy: -383.564 where: short stacking energy: -171.247 Base-Backbone interact. energy: 1.023 local terms energy: -202.069287 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -51.253 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: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -512.592906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.592906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.592906 (E_RNA) where: Base-Base interactions energy: -320.613 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.280 local terms energy: -191.699589 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -481.929776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.929776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.929776 (E_RNA) where: Base-Base interactions energy: -295.986 where: short stacking energy: -129.391 Base-Backbone interact. energy: 4.445 local terms energy: -190.388562 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -226.102331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.102331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.102331 (E_RNA) where: Base-Base interactions energy: -80.310 where: short stacking energy: -68.265 Base-Backbone interact. energy: 1.431 local terms energy: -147.223256 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: 2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -207.244113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.244113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.244113 (E_RNA) where: Base-Base interactions energy: -80.667 where: short stacking energy: -64.306 Base-Backbone interact. energy: -1.484 local terms energy: -125.093284 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: 0.773 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: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -188.911391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.911391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.911391 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -53.042 Base-Backbone interact. energy: 1.388 local terms energy: -112.506608 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: 7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -752.888292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.888292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.888292 (E_RNA) where: Base-Base interactions energy: -512.363 where: short stacking energy: -217.717 Base-Backbone interact. energy: -1.526 local terms energy: -238.999423 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -64.196 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -739.734081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.734081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.734081 (E_RNA) where: Base-Base interactions energy: -500.301 where: short stacking energy: -205.594 Base-Backbone interact. energy: -0.568 local terms energy: -238.865803 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -716.906325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.906325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.906325 (E_RNA) where: Base-Base interactions energy: -487.229 where: short stacking energy: -195.772 Base-Backbone interact. energy: -1.341 local terms energy: -228.336549 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -67.143 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -645.472085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.472085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.472085 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -199.298 Base-Backbone interact. energy: 0.210 local terms energy: -217.784294 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -67.756 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: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -607.512272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.512272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.512272 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.328 local terms energy: -206.385109 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -557.187473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.187473 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -158.940 Base-Backbone interact. energy: 5.398 local terms energy: -201.766333 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -28.793 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -501.847281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.847281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.847281 (E_RNA) where: Base-Base interactions energy: -322.279 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.416 local terms energy: -179.152133 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -216.294319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.294319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.294319 (E_RNA) where: Base-Base interactions energy: -72.927 where: short stacking energy: -57.388 Base-Backbone interact. energy: -0.343 local terms energy: -143.024229 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: 0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -194.271177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.271177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.271177 (E_RNA) where: Base-Base interactions energy: -65.084 where: short stacking energy: -41.741 Base-Backbone interact. energy: -1.915 local terms energy: -127.271884 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: 5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -196.630804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.630804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.630804 (E_RNA) where: Base-Base interactions energy: -63.232 where: short stacking energy: -59.394 Base-Backbone interact. energy: -1.843 local terms energy: -131.555502 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: 5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -760.071563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.071563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.071563 (E_RNA) where: Base-Base interactions energy: -505.395 where: short stacking energy: -219.536 Base-Backbone interact. energy: -0.241 local terms energy: -254.435005 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -73.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -739.252065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.252065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.252065 (E_RNA) where: Base-Base interactions energy: -513.032 where: short stacking energy: -216.754 Base-Backbone interact. energy: -1.223 local terms energy: -224.997062 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -69.945 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: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -705.106561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.106561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.106561 (E_RNA) where: Base-Base interactions energy: -475.075 where: short stacking energy: -217.729 Base-Backbone interact. energy: -1.753 local terms energy: -228.278242 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -63.107 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -646.756190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.756190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.756190 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -188.101 Base-Backbone interact. energy: -0.623 local terms energy: -221.530548 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -614.643705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.643705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.643705 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -182.796 Base-Backbone interact. energy: -0.579 local terms energy: -199.590202 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -56.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -495.177302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.177302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.177302 (E_RNA) where: Base-Base interactions energy: -318.710 where: short stacking energy: -135.039 Base-Backbone interact. energy: -2.351 local terms energy: -174.116410 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -467.302114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.302114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.302114 (E_RNA) where: Base-Base interactions energy: -301.184 where: short stacking energy: -136.620 Base-Backbone interact. energy: -0.893 local terms energy: -165.225565 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -224.280582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.280582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.280582 (E_RNA) where: Base-Base interactions energy: -72.093 where: short stacking energy: -69.867 Base-Backbone interact. energy: -0.999 local terms energy: -151.189327 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -242.221061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.221061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.221061 (E_RNA) where: Base-Base interactions energy: -92.073 where: short stacking energy: -62.343 Base-Backbone interact. energy: 2.787 local terms energy: -152.934848 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -173.774934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.774934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.774934 (E_RNA) where: Base-Base interactions energy: -57.276 where: short stacking energy: -38.605 Base-Backbone interact. energy: -0.608 local terms energy: -115.891367 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: 10.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -793.454410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.454410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.454410 (E_RNA) where: Base-Base interactions energy: -532.944 where: short stacking energy: -219.006 Base-Backbone interact. energy: -0.165 local terms energy: -260.345983 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -73.715 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -736.611676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.611676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.611676 (E_RNA) where: Base-Base interactions energy: -506.734 where: short stacking energy: -196.986 Base-Backbone interact. energy: -1.546 local terms energy: -228.332072 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -61.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -738.266392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.266392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.266392 (E_RNA) where: Base-Base interactions energy: -501.084 where: short stacking energy: -213.449 Base-Backbone interact. energy: -0.107 local terms energy: -237.076122 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -67.788 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -654.997150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.997150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.997150 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -191.211 Base-Backbone interact. energy: -1.064 local terms energy: -221.919878 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -590.707133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.707133 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.425 local terms energy: -206.432495 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -53.492 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -481.218208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.218208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.218208 (E_RNA) where: Base-Base interactions energy: -300.499 where: short stacking energy: -131.449 Base-Backbone interact. energy: 1.409 local terms energy: -182.128711 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -35.040 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -492.847913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.847913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.847913 (E_RNA) where: Base-Base interactions energy: -321.976 where: short stacking energy: -140.026 Base-Backbone interact. energy: 0.717 local terms energy: -171.588663 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -235.415674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.415674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.415674 (E_RNA) where: Base-Base interactions energy: -103.072 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.410 local terms energy: -131.933059 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -197.947991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.947991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.947991 (E_RNA) where: Base-Base interactions energy: -71.955 where: short stacking energy: -64.500 Base-Backbone interact. energy: -1.041 local terms energy: -124.952385 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: 9.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -184.155757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.155757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.155757 (E_RNA) where: Base-Base interactions energy: -57.007 where: short stacking energy: -41.997 Base-Backbone interact. energy: -0.786 local terms energy: -126.363127 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -779.411945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.411945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.411945 (E_RNA) where: Base-Base interactions energy: -534.255 where: short stacking energy: -209.847 Base-Backbone interact. energy: -0.049 local terms energy: -245.107055 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -70.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -732.414803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.414803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.414803 (E_RNA) where: Base-Base interactions energy: -520.351 where: short stacking energy: -215.955 Base-Backbone interact. energy: -1.070 local terms energy: -210.994459 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -745.260313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.260313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.260313 (E_RNA) where: Base-Base interactions energy: -497.504 where: short stacking energy: -198.239 Base-Backbone interact. energy: -1.570 local terms energy: -246.185862 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -69.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -651.688539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.688539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.688539 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -191.968 Base-Backbone interact. energy: -0.111 local terms energy: -221.419445 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -586.015441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.015441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015441 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -168.100 Base-Backbone interact. energy: 0.663 local terms energy: -195.982328 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.481 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: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -499.454461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.454461 (E_RNA) where: Base-Base interactions energy: -311.416 where: short stacking energy: -142.071 Base-Backbone interact. energy: -1.059 local terms energy: -186.980085 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -21.454 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -490.731612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.731612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731612 (E_RNA) where: Base-Base interactions energy: -306.725 where: short stacking energy: -138.008 Base-Backbone interact. energy: -1.215 local terms energy: -182.791523 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -244.009505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.009505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.009505 (E_RNA) where: Base-Base interactions energy: -100.304 where: short stacking energy: -78.105 Base-Backbone interact. energy: 0.043 local terms energy: -143.748754 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -211.036783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.036783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.036783 (E_RNA) where: Base-Base interactions energy: -65.371 where: short stacking energy: -54.899 Base-Backbone interact. energy: 0.841 local terms energy: -146.506843 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -177.980651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.980651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.980651 (E_RNA) where: Base-Base interactions energy: -58.799 where: short stacking energy: -40.368 Base-Backbone interact. energy: -0.749 local terms energy: -118.432670 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -777.532437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.532437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.532437 (E_RNA) where: Base-Base interactions energy: -521.047 where: short stacking energy: -205.412 Base-Backbone interact. energy: -0.293 local terms energy: -256.192261 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -73.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -765.494815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.494815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.494815 (E_RNA) where: Base-Base interactions energy: -525.917 where: short stacking energy: -215.909 Base-Backbone interact. energy: -1.624 local terms energy: -237.954122 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -72.522 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: 453 Temperature: 1.000000 Total energy: -722.752945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.752945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.752945 (E_RNA) where: Base-Base interactions energy: -485.150 where: short stacking energy: -208.246 Base-Backbone interact. energy: 1.189 local terms energy: -238.791899 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -629.106999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.106999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.106999 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.617 local terms energy: -215.575426 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -65.390 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: 453 Temperature: 1.100000 Total energy: -604.262629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.262629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262629 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.290 local terms energy: -201.834996 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -524.120770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.120770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.120770 (E_RNA) where: Base-Base interactions energy: -329.009 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.186 local terms energy: -194.925899 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -485.298558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.298558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.298558 (E_RNA) where: Base-Base interactions energy: -309.272 where: short stacking energy: -134.834 Base-Backbone interact. energy: 0.083 local terms energy: -176.109639 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -34.589 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: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -217.205451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.205451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.205451 (E_RNA) where: Base-Base interactions energy: -85.244 where: short stacking energy: -72.436 Base-Backbone interact. energy: -1.440 local terms energy: -130.521196 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: 2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -199.975689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.975689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.975689 (E_RNA) where: Base-Base interactions energy: -57.816 where: short stacking energy: -48.910 Base-Backbone interact. energy: 1.294 local terms energy: -143.453434 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -203.661652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.661652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.661652 (E_RNA) where: Base-Base interactions energy: -76.547 where: short stacking energy: -44.403 Base-Backbone interact. energy: -0.950 local terms energy: -126.164053 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: 1.894 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: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -790.314301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.314301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.314301 (E_RNA) where: Base-Base interactions energy: -545.302 where: short stacking energy: -227.914 Base-Backbone interact. energy: -0.131 local terms energy: -244.881270 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -72.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -761.875077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.875077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.875077 (E_RNA) where: Base-Base interactions energy: -528.013 where: short stacking energy: -205.364 Base-Backbone interact. energy: -0.386 local terms energy: -233.475994 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -66.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -714.032731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.032731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.032731 (E_RNA) where: Base-Base interactions energy: -482.869 where: short stacking energy: -194.634 Base-Backbone interact. energy: 0.730 local terms energy: -231.892929 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -65.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -677.982695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.982695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.982695 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -196.253 Base-Backbone interact. energy: -2.470 local terms energy: -233.479702 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -581.931085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931085 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -160.752 Base-Backbone interact. energy: -1.300 local terms energy: -178.451295 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -512.767068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.767068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.767068 (E_RNA) where: Base-Base interactions energy: -331.492 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.364 local terms energy: -180.911237 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -25.908 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: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -492.078939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.078939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.078939 (E_RNA) where: Base-Base interactions energy: -312.651 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.511 local terms energy: -178.917685 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -224.166439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.166439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.166439 (E_RNA) where: Base-Base interactions energy: -82.952 where: short stacking energy: -38.221 Base-Backbone interact. energy: -0.340 local terms energy: -140.874313 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: 3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -210.587495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.587495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.587495 (E_RNA) where: Base-Base interactions energy: -72.487 where: short stacking energy: -52.875 Base-Backbone interact. energy: 0.151 local terms energy: -138.251537 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: 1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -193.756727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.756727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.756727 (E_RNA) where: Base-Base interactions energy: -61.007 where: short stacking energy: -57.385 Base-Backbone interact. energy: -0.304 local terms energy: -132.445174 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -16.255 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: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -779.615666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.615666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.615666 (E_RNA) where: Base-Base interactions energy: -538.246 where: short stacking energy: -205.607 Base-Backbone interact. energy: -1.788 local terms energy: -239.582213 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -756.675113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.675113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.675113 (E_RNA) where: Base-Base interactions energy: -513.405 where: short stacking energy: -213.449 Base-Backbone interact. energy: -1.335 local terms energy: -241.934939 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -73.924 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: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -692.345680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.345680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.345680 (E_RNA) where: Base-Base interactions energy: -465.229 where: short stacking energy: -180.074 Base-Backbone interact. energy: -0.625 local terms energy: -226.490788 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -57.470 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: 455 Temperature: 1.050000 Total energy: -668.168804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.168804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.168804 (E_RNA) where: Base-Base interactions energy: -429.080 where: short stacking energy: -200.902 Base-Backbone interact. energy: -0.534 local terms energy: -238.555232 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -64.691 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -576.646071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.646071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.646071 (E_RNA) where: Base-Base interactions energy: -376.137 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.281 local terms energy: -200.228086 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -532.259088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.259088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.259088 (E_RNA) where: Base-Base interactions energy: -337.874 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.303 local terms energy: -194.082795 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -45.928 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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -495.233454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.233454 (E_RNA) where: Base-Base interactions energy: -287.598 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.465 local terms energy: -207.170142 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -47.668 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: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -233.233442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.233442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.233442 (E_RNA) where: Base-Base interactions energy: -88.241 where: short stacking energy: -65.633 Base-Backbone interact. energy: -0.490 local terms energy: -144.502232 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -205.429807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.429807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.429807 (E_RNA) where: Base-Base interactions energy: -56.940 where: short stacking energy: -46.088 Base-Backbone interact. energy: 0.020 local terms energy: -148.509824 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: 11.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -185.014212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.014212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.014212 (E_RNA) where: Base-Base interactions energy: -56.283 where: short stacking energy: -55.864 Base-Backbone interact. energy: -0.042 local terms energy: -128.688960 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: 3.253 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: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -772.446106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.446106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.446106 (E_RNA) where: Base-Base interactions energy: -517.939 where: short stacking energy: -211.568 Base-Backbone interact. energy: -0.887 local terms energy: -253.620072 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -76.661 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: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -744.550045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.550045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.550045 (E_RNA) where: Base-Base interactions energy: -505.097 where: short stacking energy: -206.741 Base-Backbone interact. energy: -2.446 local terms energy: -237.007565 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -688.506256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.506256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.506256 (E_RNA) where: Base-Base interactions energy: -458.294 where: short stacking energy: -173.275 Base-Backbone interact. energy: -1.854 local terms energy: -228.358281 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -55.923 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: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -695.947474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.947474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.947474 (E_RNA) where: Base-Base interactions energy: -480.442 where: short stacking energy: -200.885 Base-Backbone interact. energy: 3.781 local terms energy: -219.286114 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -565.648352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.648352 (E_RNA) where: Base-Base interactions energy: -362.882 where: short stacking energy: -154.851 Base-Backbone interact. energy: 1.641 local terms energy: -204.406582 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -52.749 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: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -550.038055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038055 (E_RNA) where: Base-Base interactions energy: -361.208 where: short stacking energy: -156.918 Base-Backbone interact. energy: 0.379 local terms energy: -189.208503 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -27.017 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: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -505.252864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.252864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.252864 (E_RNA) where: Base-Base interactions energy: -312.390 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.138 local terms energy: -192.724394 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -39.790 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: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -223.117807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.117807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.117807 (E_RNA) where: Base-Base interactions energy: -79.645 where: short stacking energy: -76.471 Base-Backbone interact. energy: -1.875 local terms energy: -141.597446 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -192.992947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.992947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.992947 (E_RNA) where: Base-Base interactions energy: -58.951 where: short stacking energy: -46.596 Base-Backbone interact. energy: 0.064 local terms energy: -134.106497 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -187.308558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.308558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.308558 (E_RNA) where: Base-Base interactions energy: -69.723 where: short stacking energy: -30.314 Base-Backbone interact. energy: -1.432 local terms energy: -116.154011 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: 10.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -782.318360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.318360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.318360 (E_RNA) where: Base-Base interactions energy: -532.307 where: short stacking energy: -230.915 Base-Backbone interact. energy: -0.258 local terms energy: -249.753201 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -77.476 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -736.150267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.150267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.150267 (E_RNA) where: Base-Base interactions energy: -500.645 where: short stacking energy: -214.371 Base-Backbone interact. energy: -1.321 local terms energy: -234.184930 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -66.247 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -689.762537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.762537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.762537 (E_RNA) where: Base-Base interactions energy: -452.487 where: short stacking energy: -207.087 Base-Backbone interact. energy: -1.421 local terms energy: -235.855180 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -67.971 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: 457 Temperature: 1.050000 Total energy: -694.780362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.780362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.780362 (E_RNA) where: Base-Base interactions energy: -464.399 where: short stacking energy: -205.530 Base-Backbone interact. energy: -2.191 local terms energy: -228.190420 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -543.453494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.453494 (E_RNA) where: Base-Base interactions energy: -337.007 where: short stacking energy: -142.528 Base-Backbone interact. energy: -1.104 local terms energy: -205.342380 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -562.963081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963081 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.648 local terms energy: -182.488787 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -496.236591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.236591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.236591 (E_RNA) where: Base-Base interactions energy: -313.441 where: short stacking energy: -133.290 Base-Backbone interact. energy: -2.272 local terms energy: -180.523483 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -38.469 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: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -218.853955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.853955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.853955 (E_RNA) where: Base-Base interactions energy: -76.607 where: short stacking energy: -69.068 Base-Backbone interact. energy: 3.840 local terms energy: -146.086371 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -262.531615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.531615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.531615 (E_RNA) where: Base-Base interactions energy: -128.647 where: short stacking energy: -70.907 Base-Backbone interact. energy: 0.879 local terms energy: -134.763406 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -203.970384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.970384 (E_RNA) where: Base-Base interactions energy: -66.199 where: short stacking energy: -40.298 Base-Backbone interact. energy: -0.885 local terms energy: -136.885776 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: 6.285 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: 458 Temperature: 0.900000 Total energy: -790.649265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.649265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.649265 (E_RNA) where: Base-Base interactions energy: -530.079 where: short stacking energy: -223.803 Base-Backbone interact. energy: -0.446 local terms energy: -260.123663 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -74.865 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -735.391979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.391979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.391979 (E_RNA) where: Base-Base interactions energy: -499.527 where: short stacking energy: -201.840 Base-Backbone interact. energy: -0.688 local terms energy: -235.177168 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -704.646276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.646276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.646276 (E_RNA) where: Base-Base interactions energy: -472.645 where: short stacking energy: -200.040 Base-Backbone interact. energy: 0.796 local terms energy: -232.797798 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -671.928907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.928907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.928907 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -197.846 Base-Backbone interact. energy: -0.154 local terms energy: -231.231575 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -566.173155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.173155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173155 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.169 local terms energy: -186.345645 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -44.573 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: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -585.371811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.371811 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -175.959 Base-Backbone interact. energy: -0.622 local terms energy: -194.301808 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -31.339 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -472.646230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.646230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.646230 (E_RNA) where: Base-Base interactions energy: -310.190 where: short stacking energy: -134.060 Base-Backbone interact. energy: -1.091 local terms energy: -161.364501 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -209.704353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.704353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.704353 (E_RNA) where: Base-Base interactions energy: -73.471 where: short stacking energy: -68.675 Base-Backbone interact. energy: 0.175 local terms energy: -136.408775 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: 1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -196.460402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.460402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.460402 (E_RNA) where: Base-Base interactions energy: -73.837 where: short stacking energy: -40.187 Base-Backbone interact. energy: -1.219 local terms energy: -121.404019 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: 17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -182.036043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.036043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.036043 (E_RNA) where: Base-Base interactions energy: -61.761 where: short stacking energy: -58.487 Base-Backbone interact. energy: -0.597 local terms energy: -119.677912 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -775.273728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.273728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.273728 (E_RNA) where: Base-Base interactions energy: -529.350 where: short stacking energy: -233.093 Base-Backbone interact. energy: 3.801 local terms energy: -249.724101 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -73.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -713.948056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.948056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.948056 (E_RNA) where: Base-Base interactions energy: -487.260 where: short stacking energy: -193.345 Base-Backbone interact. energy: -1.422 local terms energy: -225.266309 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -63.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -706.993168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.993168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.993168 (E_RNA) where: Base-Base interactions energy: -488.417 where: short stacking energy: -209.680 Base-Backbone interact. energy: -0.779 local terms energy: -217.797392 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -670.208291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.208291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.208291 (E_RNA) where: Base-Base interactions energy: -444.845 where: short stacking energy: -189.683 Base-Backbone interact. energy: -2.224 local terms energy: -223.139766 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -532.212505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.212505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.212505 (E_RNA) where: Base-Base interactions energy: -330.182 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.850 local terms energy: -201.180536 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -578.775223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.775223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775223 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -161.937 Base-Backbone interact. energy: 0.743 local terms energy: -181.059761 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -463.892816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.892816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.892816 (E_RNA) where: Base-Base interactions energy: -274.201 where: short stacking energy: -127.556 Base-Backbone interact. energy: -0.350 local terms energy: -189.342371 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -40.985 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -220.793554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.793554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.793554 (E_RNA) where: Base-Base interactions energy: -101.415 where: short stacking energy: -65.606 Base-Backbone interact. energy: -0.248 local terms energy: -119.130412 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -205.569036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.569036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.569036 (E_RNA) where: Base-Base interactions energy: -55.017 where: short stacking energy: -43.433 Base-Backbone interact. energy: 3.036 local terms energy: -153.587592 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -202.107947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.107947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.107947 (E_RNA) where: Base-Base interactions energy: -61.952 where: short stacking energy: -51.599 Base-Backbone interact. energy: -1.995 local terms energy: -138.161178 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: 3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -779.224729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.224729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.224729 (E_RNA) where: Base-Base interactions energy: -517.416 where: short stacking energy: -218.626 Base-Backbone interact. energy: -1.747 local terms energy: -260.061115 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -74.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -715.927696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.927696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.927696 (E_RNA) where: Base-Base interactions energy: -484.840 where: short stacking energy: -206.870 Base-Backbone interact. energy: -2.431 local terms energy: -228.657265 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -67.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -693.997540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.997540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.997540 (E_RNA) where: Base-Base interactions energy: -461.902 where: short stacking energy: -188.011 Base-Backbone interact. energy: -0.823 local terms energy: -231.273192 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -661.105588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.105588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.105588 (E_RNA) where: Base-Base interactions energy: -453.024 where: short stacking energy: -189.161 Base-Backbone interact. energy: 1.415 local terms energy: -209.496233 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -64.819 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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -555.875765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.875765 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -156.429 Base-Backbone interact. energy: 0.740 local terms energy: -195.643032 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -543.898756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.898756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.898756 (E_RNA) where: Base-Base interactions energy: -360.198 where: short stacking energy: -135.931 Base-Backbone interact. energy: -1.020 local terms energy: -182.680894 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -502.880342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.880342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.880342 (E_RNA) where: Base-Base interactions energy: -334.602 where: short stacking energy: -161.329 Base-Backbone interact. energy: 0.782 local terms energy: -169.060424 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -204.605209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.605209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.605209 (E_RNA) where: Base-Base interactions energy: -91.229 where: short stacking energy: -59.284 Base-Backbone interact. energy: 2.435 local terms energy: -115.811409 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: 3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -194.127038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.127038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.127038 (E_RNA) where: Base-Base interactions energy: -72.163 where: short stacking energy: -63.587 Base-Backbone interact. energy: 0.146 local terms energy: -122.110098 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: 4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -206.870229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.870229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.870229 (E_RNA) where: Base-Base interactions energy: -77.908 where: short stacking energy: -46.790 Base-Backbone interact. energy: 0.195 local terms energy: -129.157633 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: 7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -781.484690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.484690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.484690 (E_RNA) where: Base-Base interactions energy: -525.696 where: short stacking energy: -235.249 Base-Backbone interact. energy: -0.040 local terms energy: -255.749279 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -742.711234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.711234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.711234 (E_RNA) where: Base-Base interactions energy: -525.732 where: short stacking energy: -203.567 Base-Backbone interact. energy: -0.559 local terms energy: -216.419895 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -67.255 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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -693.724438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.724438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.724438 (E_RNA) where: Base-Base interactions energy: -476.382 where: short stacking energy: -201.253 Base-Backbone interact. energy: 2.382 local terms energy: -219.724150 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -66.015 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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -658.910135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.910135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.910135 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -180.106 Base-Backbone interact. energy: 1.264 local terms energy: -231.765425 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -68.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -553.315259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.315259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315259 (E_RNA) where: Base-Base interactions energy: -345.876 where: short stacking energy: -148.482 Base-Backbone interact. energy: 0.962 local terms energy: -208.401625 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -501.252094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.252094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.252094 (E_RNA) where: Base-Base interactions energy: -311.798 where: short stacking energy: -122.337 Base-Backbone interact. energy: -1.090 local terms energy: -188.363709 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -32.799 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: 461 Temperature: 1.200000 Total energy: -493.051238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.051238 (E_RNA) where: Base-Base interactions energy: -326.062 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.488 local terms energy: -166.501612 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -212.787899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.787899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.787899 (E_RNA) where: Base-Base interactions energy: -90.073 where: short stacking energy: -58.396 Base-Backbone interact. energy: -2.719 local terms energy: -119.996003 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: 12.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -196.858840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.858840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.858840 (E_RNA) where: Base-Base interactions energy: -75.494 where: short stacking energy: -47.103 Base-Backbone interact. energy: 3.562 local terms energy: -124.926986 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: 8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -171.368459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.368459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.368459 (E_RNA) where: Base-Base interactions energy: -65.932 where: short stacking energy: -51.504 Base-Backbone interact. energy: 1.930 local terms energy: -107.366521 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -758.973588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.973588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.973588 (E_RNA) where: Base-Base interactions energy: -520.754 where: short stacking energy: -219.019 Base-Backbone interact. energy: 0.396 local terms energy: -238.616226 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -67.453 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: 462 Temperature: 0.950000 Total energy: -752.947011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.947011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.947011 (E_RNA) where: Base-Base interactions energy: -495.837 where: short stacking energy: -218.578 Base-Backbone interact. energy: -1.177 local terms energy: -255.933271 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -73.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -668.373331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.373331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.373331 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -191.037 Base-Backbone interact. energy: -0.362 local terms energy: -238.278403 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -61.748 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -662.867998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.867998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.867998 (E_RNA) where: Base-Base interactions energy: -454.505 where: short stacking energy: -177.463 Base-Backbone interact. energy: -0.092 local terms energy: -208.271018 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -531.355507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.355507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.355507 (E_RNA) where: Base-Base interactions energy: -343.109 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.528 local terms energy: -187.718470 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -42.772 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -501.470593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.470593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.470593 (E_RNA) where: Base-Base interactions energy: -313.809 where: short stacking energy: -133.180 Base-Backbone interact. energy: 0.889 local terms energy: -188.550488 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -470.138344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.138344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.138344 (E_RNA) where: Base-Base interactions energy: -289.630 where: short stacking energy: -124.313 Base-Backbone interact. energy: -1.932 local terms energy: -178.577000 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -232.454306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.454306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.454306 (E_RNA) where: Base-Base interactions energy: -88.569 where: short stacking energy: -70.784 Base-Backbone interact. energy: 0.216 local terms energy: -144.101467 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -4.702 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -205.599437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.599437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.599437 (E_RNA) where: Base-Base interactions energy: -75.179 where: short stacking energy: -71.611 Base-Backbone interact. energy: -1.170 local terms energy: -129.250773 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -192.533623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.533623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.533623 (E_RNA) where: Base-Base interactions energy: -81.171 where: short stacking energy: -38.966 Base-Backbone interact. energy: -0.577 local terms energy: -110.785248 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: 10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -766.226649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.226649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.226649 (E_RNA) where: Base-Base interactions energy: -523.801 where: short stacking energy: -218.608 Base-Backbone interact. energy: -0.718 local terms energy: -241.707551 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -754.872002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.872002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.872002 (E_RNA) where: Base-Base interactions energy: -518.627 where: short stacking energy: -224.950 Base-Backbone interact. energy: -0.227 local terms energy: -236.018401 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -75.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -678.018868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.018868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.018868 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -194.432 Base-Backbone interact. energy: 1.969 local terms energy: -237.747601 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -69.748 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -698.020629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.020629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.020629 (E_RNA) where: Base-Base interactions energy: -463.048 where: short stacking energy: -196.727 Base-Backbone interact. energy: -0.916 local terms energy: -234.056674 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -525.161646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.161646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.161646 (E_RNA) where: Base-Base interactions energy: -320.339 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.728 local terms energy: -204.095526 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -489.303509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.303509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.303509 (E_RNA) where: Base-Base interactions energy: -303.292 where: short stacking energy: -146.927 Base-Backbone interact. energy: -1.819 local terms energy: -184.192964 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -45.501 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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -525.429313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.429313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.429313 (E_RNA) where: Base-Base interactions energy: -330.856 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.716 local terms energy: -193.857254 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -40.682 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: 463 Temperature: 1.250000 Total energy: -206.853262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.853262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.853262 (E_RNA) where: Base-Base interactions energy: -71.474 where: short stacking energy: -50.739 Base-Backbone interact. energy: -0.747 local terms energy: -134.632204 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: 2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -190.449880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.449880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.449880 (E_RNA) where: Base-Base interactions energy: -68.615 where: short stacking energy: -38.854 Base-Backbone interact. energy: -1.477 local terms energy: -120.358356 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -186.322006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.322006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.322006 (E_RNA) where: Base-Base interactions energy: -60.219 where: short stacking energy: -51.701 Base-Backbone interact. energy: -0.680 local terms energy: -125.423099 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -761.937298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.937298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.937298 (E_RNA) where: Base-Base interactions energy: -517.996 where: short stacking energy: -214.996 Base-Backbone interact. energy: 0.047 local terms energy: -243.988017 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -759.992996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.992996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.992996 (E_RNA) where: Base-Base interactions energy: -512.178 where: short stacking energy: -218.003 Base-Backbone interact. energy: -0.799 local terms energy: -247.016131 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -719.282038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.282038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.282038 (E_RNA) where: Base-Base interactions energy: -492.519 where: short stacking energy: -197.819 Base-Backbone interact. energy: -1.277 local terms energy: -225.485260 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -62.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -666.913132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.913132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.913132 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -177.160 Base-Backbone interact. energy: -0.343 local terms energy: -230.207933 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -496.276035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.276035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.276035 (E_RNA) where: Base-Base interactions energy: -316.435 where: short stacking energy: -133.974 Base-Backbone interact. energy: 2.949 local terms energy: -182.790081 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -28.668 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: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -505.631155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.631155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.631155 (E_RNA) where: Base-Base interactions energy: -326.573 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.284 local terms energy: -178.774467 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -36.258 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: 464 Temperature: 1.200000 Total energy: -541.204567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.204567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.204567 (E_RNA) where: Base-Base interactions energy: -345.339 where: short stacking energy: -146.275 Base-Backbone interact. energy: 0.972 local terms energy: -196.837872 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -229.198573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.198573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.198573 (E_RNA) where: Base-Base interactions energy: -112.373 where: short stacking energy: -57.852 Base-Backbone interact. energy: 0.547 local terms energy: -117.372547 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: 11.337 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: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -194.533798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.533798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.533798 (E_RNA) where: Base-Base interactions energy: -63.710 where: short stacking energy: -47.287 Base-Backbone interact. energy: 0.002 local terms energy: -130.825681 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -19.578 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -197.319912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.319912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.319912 (E_RNA) where: Base-Base interactions energy: -68.013 where: short stacking energy: -52.757 Base-Backbone interact. energy: 0.499 local terms energy: -129.805348 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -770.008764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.008764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.008764 (E_RNA) where: Base-Base interactions energy: -527.084 where: short stacking energy: -231.454 Base-Backbone interact. energy: -0.650 local terms energy: -242.275346 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -74.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -771.723920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.723920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.723920 (E_RNA) where: Base-Base interactions energy: -510.341 where: short stacking energy: -217.246 Base-Backbone interact. energy: -0.119 local terms energy: -261.263850 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -79.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -684.186122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.186122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.186122 (E_RNA) where: Base-Base interactions energy: -453.384 where: short stacking energy: -183.429 Base-Backbone interact. energy: -0.497 local terms energy: -230.305145 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -645.091418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.091418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.091418 (E_RNA) where: Base-Base interactions energy: -411.503 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.046 local terms energy: -233.542614 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -65.468 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: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -562.314149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.314149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314149 (E_RNA) where: Base-Base interactions energy: -362.645 where: short stacking energy: -153.846 Base-Backbone interact. energy: -1.140 local terms energy: -198.529055 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -48.733 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: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -532.002019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.002019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.002019 (E_RNA) where: Base-Base interactions energy: -328.863 where: short stacking energy: -141.234 Base-Backbone interact. energy: -1.181 local terms energy: -201.957516 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -42.633 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -487.608647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.608647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.608647 (E_RNA) where: Base-Base interactions energy: -310.490 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.367 local terms energy: -176.752151 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -20.225 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: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -212.545942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.545942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.545942 (E_RNA) where: Base-Base interactions energy: -71.781 where: short stacking energy: -56.582 Base-Backbone interact. energy: -0.844 local terms energy: -139.921284 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: 2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -201.042997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.042997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.042997 (E_RNA) where: Base-Base interactions energy: -78.375 where: short stacking energy: -55.992 Base-Backbone interact. energy: -0.132 local terms energy: -122.535842 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: 4.483 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: 465 Temperature: 1.350000 Total energy: -186.837623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.837623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.837623 (E_RNA) where: Base-Base interactions energy: -75.385 where: short stacking energy: -61.968 Base-Backbone interact. energy: 3.141 local terms energy: -114.593560 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -776.622326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.622326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.622326 (E_RNA) where: Base-Base interactions energy: -508.532 where: short stacking energy: -220.840 Base-Backbone interact. energy: -1.953 local terms energy: -266.136971 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -78.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -736.698641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.698641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.698641 (E_RNA) where: Base-Base interactions energy: -493.568 where: short stacking energy: -200.336 Base-Backbone interact. energy: -0.432 local terms energy: -242.698607 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -66.052 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -715.180043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.180043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.180043 (E_RNA) where: Base-Base interactions energy: -503.759 where: short stacking energy: -218.253 Base-Backbone interact. energy: 0.112 local terms energy: -211.533242 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -65.687 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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -651.039747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.039747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.039747 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -180.917 Base-Backbone interact. energy: -1.064 local terms energy: -214.058412 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -69.493 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: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -559.393167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.393167 (E_RNA) where: Base-Base interactions energy: -366.033 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.121 local terms energy: -193.239296 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -553.942909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.942909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.942909 (E_RNA) where: Base-Base interactions energy: -374.411 where: short stacking energy: -143.611 Base-Backbone interact. energy: -2.313 local terms energy: -177.219367 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -446.213385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.213385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.213385 (E_RNA) where: Base-Base interactions energy: -285.174 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.870 local terms energy: -160.168886 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -221.420448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.420448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.420448 (E_RNA) where: Base-Base interactions energy: -96.400 where: short stacking energy: -65.941 Base-Backbone interact. energy: -0.189 local terms energy: -124.832320 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: 5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -182.001583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.001583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.001583 (E_RNA) where: Base-Base interactions energy: -71.089 where: short stacking energy: -46.135 Base-Backbone interact. energy: -0.641 local terms energy: -110.271734 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: 11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -192.857545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.857545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.857545 (E_RNA) where: Base-Base interactions energy: -56.018 where: short stacking energy: -44.485 Base-Backbone interact. energy: -1.354 local terms energy: -135.485821 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: 1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -777.255766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.255766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.255766 (E_RNA) where: Base-Base interactions energy: -517.325 where: short stacking energy: -230.467 Base-Backbone interact. energy: -0.241 local terms energy: -259.690426 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -720.466083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.466083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.466083 (E_RNA) where: Base-Base interactions energy: -478.232 where: short stacking energy: -202.398 Base-Backbone interact. energy: -2.148 local terms energy: -240.086848 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -56.073 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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -729.188613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.188613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.188613 (E_RNA) where: Base-Base interactions energy: -488.314 where: short stacking energy: -206.935 Base-Backbone interact. energy: 2.255 local terms energy: -243.129996 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -650.256492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.256492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.256492 (E_RNA) where: Base-Base interactions energy: -435.762 where: short stacking energy: -199.394 Base-Backbone interact. energy: -0.416 local terms energy: -214.078167 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -564.160036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160036 (E_RNA) where: Base-Base interactions energy: -361.636 where: short stacking energy: -158.948 Base-Backbone interact. energy: -1.026 local terms energy: -201.497366 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -539.131340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.131340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.131340 (E_RNA) where: Base-Base interactions energy: -346.459 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.003 local terms energy: -192.669092 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -33.349 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: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -462.717083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.717083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.717083 (E_RNA) where: Base-Base interactions energy: -288.857 where: short stacking energy: -116.325 Base-Backbone interact. energy: -0.396 local terms energy: -173.464582 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -35.109 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -225.526533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.526533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.526533 (E_RNA) where: Base-Base interactions energy: -90.444 where: short stacking energy: -51.933 Base-Backbone interact. energy: 0.117 local terms energy: -135.199745 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -202.418230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.418230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.418230 (E_RNA) where: Base-Base interactions energy: -83.263 where: short stacking energy: -72.994 Base-Backbone interact. energy: -1.687 local terms energy: -117.468069 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: 7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -178.276122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.276122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.276122 (E_RNA) where: Base-Base interactions energy: -43.894 where: short stacking energy: -41.487 Base-Backbone interact. energy: 1.284 local terms energy: -135.666004 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: 3.095 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -784.240022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.240022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.240022 (E_RNA) where: Base-Base interactions energy: -522.528 where: short stacking energy: -213.712 Base-Backbone interact. energy: -0.960 local terms energy: -260.751452 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -76.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -747.695009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.695009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.695009 (E_RNA) where: Base-Base interactions energy: -508.394 where: short stacking energy: -214.515 Base-Backbone interact. energy: -1.527 local terms energy: -237.773399 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -725.927052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.927052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.927052 (E_RNA) where: Base-Base interactions energy: -490.694 where: short stacking energy: -204.741 Base-Backbone interact. energy: 0.079 local terms energy: -235.312528 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -64.799 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: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -661.450338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.450338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.450338 (E_RNA) where: Base-Base interactions energy: -447.468 where: short stacking energy: -186.519 Base-Backbone interact. energy: -1.107 local terms energy: -212.874564 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -57.174 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: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -612.395605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.395605 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -163.991 Base-Backbone interact. energy: -1.412 local terms energy: -204.627907 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -537.413956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.413956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.413956 (E_RNA) where: Base-Base interactions energy: -360.105 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.675 local terms energy: -176.633695 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -42.982 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: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -465.100375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.100375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.100375 (E_RNA) where: Base-Base interactions energy: -282.893 where: short stacking energy: -120.361 Base-Backbone interact. energy: 0.212 local terms energy: -182.419087 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -36.500 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -240.113572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.113572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.113572 (E_RNA) where: Base-Base interactions energy: -111.627 where: short stacking energy: -66.016 Base-Backbone interact. energy: -1.035 local terms energy: -127.451209 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -205.656947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.656947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.656947 (E_RNA) where: Base-Base interactions energy: -71.603 where: short stacking energy: -61.491 Base-Backbone interact. energy: 4.356 local terms energy: -138.410184 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -175.048461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.048461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.048461 (E_RNA) where: Base-Base interactions energy: -47.488 where: short stacking energy: -33.481 Base-Backbone interact. energy: -1.289 local terms energy: -126.271584 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: 7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -773.646130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.646130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.646130 (E_RNA) where: Base-Base interactions energy: -526.302 where: short stacking energy: -221.715 Base-Backbone interact. energy: 0.095 local terms energy: -247.438837 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -746.000726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.000726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.000726 (E_RNA) where: Base-Base interactions energy: -509.979 where: short stacking energy: -206.051 Base-Backbone interact. energy: -0.584 local terms energy: -235.437958 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -68.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -708.084234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.084234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.084234 (E_RNA) where: Base-Base interactions energy: -492.483 where: short stacking energy: -199.011 Base-Backbone interact. energy: -0.795 local terms energy: -214.806893 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -61.839 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -674.509503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.509503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.509503 (E_RNA) where: Base-Base interactions energy: -444.993 where: short stacking energy: -184.178 Base-Backbone interact. energy: -0.397 local terms energy: -229.119312 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -62.367 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -623.523511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.523511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.523511 (E_RNA) where: Base-Base interactions energy: -410.866 where: short stacking energy: -185.698 Base-Backbone interact. energy: 1.251 local terms energy: -213.907901 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -54.644 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -544.984473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.984473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.984473 (E_RNA) where: Base-Base interactions energy: -357.373 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.576 local terms energy: -187.035804 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -48.509 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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -439.370835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.370835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.370835 (E_RNA) where: Base-Base interactions energy: -257.844 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.020 local terms energy: -181.506825 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -214.358729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.358729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.358729 (E_RNA) where: Base-Base interactions energy: -79.883 where: short stacking energy: -68.761 Base-Backbone interact. energy: -1.072 local terms energy: -133.404159 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -195.284160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.284160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.284160 (E_RNA) where: Base-Base interactions energy: -75.925 where: short stacking energy: -53.790 Base-Backbone interact. energy: 0.080 local terms energy: -119.438441 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -20.355 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: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -184.624808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.624808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.624808 (E_RNA) where: Base-Base interactions energy: -67.234 where: short stacking energy: -50.800 Base-Backbone interact. energy: 0.674 local terms energy: -118.065030 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -778.493279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.493279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.493279 (E_RNA) where: Base-Base interactions energy: -522.255 where: short stacking energy: -215.424 Base-Backbone interact. energy: -0.485 local terms energy: -255.753034 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -736.745079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.745079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.745079 (E_RNA) where: Base-Base interactions energy: -512.696 where: short stacking energy: -208.164 Base-Backbone interact. energy: 0.065 local terms energy: -224.113310 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -693.554341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.554341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.554341 (E_RNA) where: Base-Base interactions energy: -470.142 where: short stacking energy: -194.136 Base-Backbone interact. energy: -2.445 local terms energy: -220.968073 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -662.192537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.192537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.192537 (E_RNA) where: Base-Base interactions energy: -447.315 where: short stacking energy: -185.807 Base-Backbone interact. energy: -0.277 local terms energy: -214.600131 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -57.206 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: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -622.736763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.736763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.736763 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -177.558 Base-Backbone interact. energy: -0.773 local terms energy: -203.216214 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -542.952841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.952841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.952841 (E_RNA) where: Base-Base interactions energy: -353.798 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.675 local terms energy: -188.479278 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -434.606919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.606919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.606919 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -105.893 Base-Backbone interact. energy: -1.827 local terms energy: -169.568547 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -233.182429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.182429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.182429 (E_RNA) where: Base-Base interactions energy: -79.417 where: short stacking energy: -57.240 Base-Backbone interact. energy: -2.639 local terms energy: -151.127047 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -7.192 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -214.464169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.464169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.464169 (E_RNA) where: Base-Base interactions energy: -79.761 where: short stacking energy: -54.140 Base-Backbone interact. energy: -1.230 local terms energy: -133.473337 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: 2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -197.234346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.234346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.234346 (E_RNA) where: Base-Base interactions energy: -74.678 where: short stacking energy: -55.956 Base-Backbone interact. energy: -1.023 local terms energy: -121.532837 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -778.776297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.776297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.776297 (E_RNA) where: Base-Base interactions energy: -507.661 where: short stacking energy: -225.935 Base-Backbone interact. energy: 0.007 local terms energy: -271.122378 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -80.426 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: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -716.097722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.097722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.097722 (E_RNA) where: Base-Base interactions energy: -479.795 where: short stacking energy: -209.897 Base-Backbone interact. energy: 0.587 local terms energy: -236.889523 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -69.315 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -727.278959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.278959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.278959 (E_RNA) where: Base-Base interactions energy: -488.258 where: short stacking energy: -193.772 Base-Backbone interact. energy: -0.801 local terms energy: -238.219737 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -67.285 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -659.111223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.111223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.111223 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -193.850 Base-Backbone interact. energy: 1.200 local terms energy: -226.091465 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -67.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -624.910275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.910275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.910275 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -174.130 Base-Backbone interact. energy: -1.261 local terms energy: -190.987215 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -483.066768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.066768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.066768 (E_RNA) where: Base-Base interactions energy: -301.388 where: short stacking energy: -138.129 Base-Backbone interact. energy: -1.122 local terms energy: -180.556675 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -36.310 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: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -462.107377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.107377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.107377 (E_RNA) where: Base-Base interactions energy: -263.708 where: short stacking energy: -140.046 Base-Backbone interact. energy: 1.243 local terms energy: -199.641981 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -209.807077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.807077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.807077 (E_RNA) where: Base-Base interactions energy: -82.319 where: short stacking energy: -72.231 Base-Backbone interact. energy: 1.991 local terms energy: -129.479081 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -209.628934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.628934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.628934 (E_RNA) where: Base-Base interactions energy: -87.109 where: short stacking energy: -53.065 Base-Backbone interact. energy: 0.067 local terms energy: -122.587298 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -187.339910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.339910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.339910 (E_RNA) where: Base-Base interactions energy: -63.335 where: short stacking energy: -56.109 Base-Backbone interact. energy: 1.930 local terms energy: -125.935635 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -769.768502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.768502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.768502 (E_RNA) where: Base-Base interactions energy: -500.489 where: short stacking energy: -227.953 Base-Backbone interact. energy: -0.277 local terms energy: -269.002486 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -79.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -724.451922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.451922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.451922 (E_RNA) where: Base-Base interactions energy: -492.029 where: short stacking energy: -209.937 Base-Backbone interact. energy: -1.912 local terms energy: -230.510953 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -70.209 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: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -727.852439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.852439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.852439 (E_RNA) where: Base-Base interactions energy: -509.015 where: short stacking energy: -213.798 Base-Backbone interact. energy: -0.092 local terms energy: -218.745687 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -64.749 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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -666.957454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.957454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.957454 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -180.980 Base-Backbone interact. energy: -0.316 local terms energy: -238.534364 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -608.595705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.595705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.595705 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -180.264 Base-Backbone interact. energy: -1.473 local terms energy: -204.802465 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -57.337 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -503.029728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.029728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.029728 (E_RNA) where: Base-Base interactions energy: -327.110 where: short stacking energy: -144.529 Base-Backbone interact. energy: -1.542 local terms energy: -174.377083 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -41.158 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: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -446.832679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.832679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.832679 (E_RNA) where: Base-Base interactions energy: -267.519 where: short stacking energy: -106.299 Base-Backbone interact. energy: -1.137 local terms energy: -178.176557 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -26.928 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -205.560832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.560832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.560832 (E_RNA) where: Base-Base interactions energy: -61.632 where: short stacking energy: -45.804 Base-Backbone interact. energy: 3.134 local terms energy: -147.063098 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -202.422933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.422933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.422933 (E_RNA) where: Base-Base interactions energy: -88.068 where: short stacking energy: -42.859 Base-Backbone interact. energy: -2.440 local terms energy: -111.914490 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: 17.437 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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -200.122696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.122696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.122696 (E_RNA) where: Base-Base interactions energy: -77.858 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.042 local terms energy: -122.222615 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: 10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -778.358565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.358565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.358565 (E_RNA) where: Base-Base interactions energy: -522.233 where: short stacking energy: -222.477 Base-Backbone interact. energy: -0.021 local terms energy: -256.104139 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -74.997 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -712.937912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.937912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.937912 (E_RNA) where: Base-Base interactions energy: -482.809 where: short stacking energy: -194.884 Base-Backbone interact. energy: -3.041 local terms energy: -227.087461 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -61.365 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: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -731.358434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.358434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.358434 (E_RNA) where: Base-Base interactions energy: -501.366 where: short stacking energy: -199.992 Base-Backbone interact. energy: -0.068 local terms energy: -229.924624 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -675.689927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.689927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.689927 (E_RNA) where: Base-Base interactions energy: -450.733 where: short stacking energy: -202.078 Base-Backbone interact. energy: -1.071 local terms energy: -223.885627 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -65.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -608.174970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.174970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.174970 (E_RNA) where: Base-Base interactions energy: -388.986 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.001 local terms energy: -219.188239 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -53.129 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -519.027460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.027460 (E_RNA) where: Base-Base interactions energy: -333.637 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.237 local terms energy: -185.154275 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -40.937 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: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -446.569684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.569684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.569684 (E_RNA) where: Base-Base interactions energy: -270.470 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.237 local terms energy: -175.862513 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -23.132 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: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -227.167844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.167844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.167844 (E_RNA) where: Base-Base interactions energy: -91.115 where: short stacking energy: -77.337 Base-Backbone interact. energy: 0.558 local terms energy: -136.610799 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -6.786 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -226.654937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.654937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.654937 (E_RNA) where: Base-Base interactions energy: -94.112 where: short stacking energy: -72.051 Base-Backbone interact. energy: 1.202 local terms energy: -133.744520 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -179.244503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.244503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.244503 (E_RNA) where: Base-Base interactions energy: -55.290 where: short stacking energy: -48.957 Base-Backbone interact. energy: -2.232 local terms energy: -121.721782 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: 6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -777.687566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.687566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.687566 (E_RNA) where: Base-Base interactions energy: -523.424 where: short stacking energy: -225.552 Base-Backbone interact. energy: -0.107 local terms energy: -254.156102 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -80.305 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -728.403365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.403365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.403365 (E_RNA) where: Base-Base interactions energy: -493.690 where: short stacking energy: -200.634 Base-Backbone interact. energy: -1.287 local terms energy: -233.426424 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -743.149858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.149858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.149858 (E_RNA) where: Base-Base interactions energy: -502.133 where: short stacking energy: -206.465 Base-Backbone interact. energy: -0.733 local terms energy: -240.284211 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -71.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -649.295141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.295141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.295141 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -192.044 Base-Backbone interact. energy: 0.648 local terms energy: -215.070629 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -66.213 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -659.830710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.830710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.830710 (E_RNA) where: Base-Base interactions energy: -459.253 where: short stacking energy: -185.171 Base-Backbone interact. energy: -0.437 local terms energy: -200.140517 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -527.142214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.142214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.142214 (E_RNA) where: Base-Base interactions energy: -339.047 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.016 local terms energy: -188.079762 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -471.845655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.845655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.845655 (E_RNA) where: Base-Base interactions energy: -297.669 where: short stacking energy: -114.883 Base-Backbone interact. energy: 1.033 local terms energy: -175.209353 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -222.060986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.060986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.060986 (E_RNA) where: Base-Base interactions energy: -76.488 where: short stacking energy: -53.852 Base-Backbone interact. energy: -1.167 local terms energy: -144.406523 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -2.925 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: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -209.108510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.108510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.108510 (E_RNA) where: Base-Base interactions energy: -88.695 where: short stacking energy: -41.568 Base-Backbone interact. energy: -2.660 local terms energy: -117.753156 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: 13.054 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: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -178.984772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.984772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.984772 (E_RNA) where: Base-Base interactions energy: -63.832 where: short stacking energy: -49.593 Base-Backbone interact. energy: 3.587 local terms energy: -118.740468 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: 10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -760.308382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.308382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.308382 (E_RNA) where: Base-Base interactions energy: -512.887 where: short stacking energy: -225.881 Base-Backbone interact. energy: -0.220 local terms energy: -247.201252 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -738.224836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.224836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.224836 (E_RNA) where: Base-Base interactions energy: -507.808 where: short stacking energy: -219.585 Base-Backbone interact. energy: -0.684 local terms energy: -229.733016 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -66.385 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: 475 Temperature: 1.000000 Total energy: -696.630461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.630461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.630461 (E_RNA) where: Base-Base interactions energy: -473.218 where: short stacking energy: -194.256 Base-Backbone interact. energy: -0.979 local terms energy: -222.433541 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -65.347 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -672.940343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.940343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.940343 (E_RNA) where: Base-Base interactions energy: -456.596 where: short stacking energy: -186.506 Base-Backbone interact. energy: 1.663 local terms energy: -218.006844 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -57.933 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: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -616.141622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.141622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.141622 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.748 local terms energy: -218.187660 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -31.035 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: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -525.704906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.704906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.704906 (E_RNA) where: Base-Base interactions energy: -319.826 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.436 local terms energy: -205.442998 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -466.421918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.421918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.421918 (E_RNA) where: Base-Base interactions energy: -292.873 where: short stacking energy: -122.191 Base-Backbone interact. energy: 0.625 local terms energy: -174.173965 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -195.500601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.500601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.500601 (E_RNA) where: Base-Base interactions energy: -63.302 where: short stacking energy: -56.518 Base-Backbone interact. energy: 0.503 local terms energy: -132.701064 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: 0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -194.292413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.292413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.292413 (E_RNA) where: Base-Base interactions energy: -68.380 where: short stacking energy: -47.960 Base-Backbone interact. energy: -1.196 local terms energy: -124.716562 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: 3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -184.871583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.871583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.871583 (E_RNA) where: Base-Base interactions energy: -62.216 where: short stacking energy: -54.497 Base-Backbone interact. energy: 0.121 local terms energy: -122.776368 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -772.686802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.686802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.686802 (E_RNA) where: Base-Base interactions energy: -516.537 where: short stacking energy: -220.497 Base-Backbone interact. energy: -0.224 local terms energy: -255.925626 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -76.340 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: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -722.277686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.277686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.277686 (E_RNA) where: Base-Base interactions energy: -499.371 where: short stacking energy: -198.168 Base-Backbone interact. energy: 3.280 local terms energy: -226.186623 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -60.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -730.893200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.893200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.893200 (E_RNA) where: Base-Base interactions energy: -508.952 where: short stacking energy: -209.835 Base-Backbone interact. energy: -0.462 local terms energy: -221.479391 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -695.343734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.343734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.343734 (E_RNA) where: Base-Base interactions energy: -457.510 where: short stacking energy: -195.918 Base-Backbone interact. energy: 0.675 local terms energy: -238.508435 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -649.854114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.854114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.854114 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.435 local terms energy: -228.992756 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -55.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -539.014658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.014658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.014658 (E_RNA) where: Base-Base interactions energy: -335.210 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.103 local terms energy: -203.702091 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -444.444259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.444259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.444259 (E_RNA) where: Base-Base interactions energy: -277.799 where: short stacking energy: -119.238 Base-Backbone interact. energy: 0.280 local terms energy: -166.924825 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -254.097584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.097584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.097584 (E_RNA) where: Base-Base interactions energy: -111.278 where: short stacking energy: -55.514 Base-Backbone interact. energy: -3.309 local terms energy: -139.510483 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -208.486224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.486224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.486224 (E_RNA) where: Base-Base interactions energy: -84.177 where: short stacking energy: -64.491 Base-Backbone interact. energy: 0.289 local terms energy: -124.598249 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -217.802747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.802747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.802747 (E_RNA) where: Base-Base interactions energy: -96.860 where: short stacking energy: -47.810 Base-Backbone interact. energy: 1.742 local terms energy: -122.684518 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -3.193 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: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -783.004429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.004429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.004429 (E_RNA) where: Base-Base interactions energy: -522.073 where: short stacking energy: -223.234 Base-Backbone interact. energy: -0.838 local terms energy: -260.094059 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -79.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -736.926366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.926366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.926366 (E_RNA) where: Base-Base interactions energy: -513.086 where: short stacking energy: -203.049 Base-Backbone interact. energy: -1.041 local terms energy: -222.799409 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -63.395 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -704.508507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.508507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.508507 (E_RNA) where: Base-Base interactions energy: -473.939 where: short stacking energy: -186.918 Base-Backbone interact. energy: -0.867 local terms energy: -229.703072 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -664.628897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.628897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.628897 (E_RNA) where: Base-Base interactions energy: -453.662 where: short stacking energy: -205.868 Base-Backbone interact. energy: 0.234 local terms energy: -211.200687 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -59.942 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: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -644.701946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.701946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.701946 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -182.657 Base-Backbone interact. energy: 1.540 local terms energy: -209.446996 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -55.276 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -517.040147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.040147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.040147 (E_RNA) where: Base-Base interactions energy: -322.031 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.703 local terms energy: -194.306405 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -462.690038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.690038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.690038 (E_RNA) where: Base-Base interactions energy: -284.210 where: short stacking energy: -120.898 Base-Backbone interact. energy: 1.241 local terms energy: -179.721816 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -34.872 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: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -295.784404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.784404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.784404 (E_RNA) where: Base-Base interactions energy: -130.257 where: short stacking energy: -76.985 Base-Backbone interact. energy: -0.795 local terms energy: -164.732271 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -5.313 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: 477 Temperature: 1.300000 Total energy: -203.953496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.953496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.953496 (E_RNA) where: Base-Base interactions energy: -71.268 where: short stacking energy: -50.289 Base-Backbone interact. energy: -0.814 local terms energy: -131.871058 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: 4.815 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: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -190.897188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.897188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.897188 (E_RNA) where: Base-Base interactions energy: -55.534 where: short stacking energy: -45.743 Base-Backbone interact. energy: 0.597 local terms energy: -135.960385 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: 5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -773.051551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.051551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.051551 (E_RNA) where: Base-Base interactions energy: -533.318 where: short stacking energy: -223.484 Base-Backbone interact. energy: -0.383 local terms energy: -239.351302 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -81.966 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: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -725.896222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.896222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.896222 (E_RNA) where: Base-Base interactions energy: -496.143 where: short stacking energy: -207.304 Base-Backbone interact. energy: -0.002 local terms energy: -229.751826 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -66.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -717.338874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.338874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.338874 (E_RNA) where: Base-Base interactions energy: -479.320 where: short stacking energy: -211.022 Base-Backbone interact. energy: -1.795 local terms energy: -236.223797 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -64.396 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: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -681.506241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.506241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.506241 (E_RNA) where: Base-Base interactions energy: -459.450 where: short stacking energy: -192.981 Base-Backbone interact. energy: -0.867 local terms energy: -221.189411 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -60.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -670.489298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.489298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.489298 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -182.086 Base-Backbone interact. energy: -0.335 local terms energy: -228.426615 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -520.597404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.597404 (E_RNA) where: Base-Base interactions energy: -326.931 where: short stacking energy: -145.970 Base-Backbone interact. energy: -1.862 local terms energy: -191.804247 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -426.234370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.234370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.234370 (E_RNA) where: Base-Base interactions energy: -267.046 where: short stacking energy: -121.947 Base-Backbone interact. energy: -0.910 local terms energy: -158.277656 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -273.526062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.526062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.526062 (E_RNA) where: Base-Base interactions energy: -125.834 where: short stacking energy: -54.534 Base-Backbone interact. energy: -0.910 local terms energy: -146.782505 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: 5.674 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -186.060763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.060763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.060763 (E_RNA) where: Base-Base interactions energy: -61.851 where: short stacking energy: -47.870 Base-Backbone interact. energy: 5.230 local terms energy: -129.439568 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: 16.562 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: 478 Temperature: 1.350000 Total energy: -195.660137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.660137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.660137 (E_RNA) where: Base-Base interactions energy: -75.902 where: short stacking energy: -48.092 Base-Backbone interact. energy: 0.847 local terms energy: -120.605506 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: 4.648 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: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -783.451060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.451060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.451060 (E_RNA) where: Base-Base interactions energy: -533.425 where: short stacking energy: -222.081 Base-Backbone interact. energy: -1.246 local terms energy: -248.780163 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -721.028784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.028784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.028784 (E_RNA) where: Base-Base interactions energy: -487.017 where: short stacking energy: -207.318 Base-Backbone interact. energy: -0.507 local terms energy: -233.504450 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -718.796656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.796656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.796656 (E_RNA) where: Base-Base interactions energy: -486.608 where: short stacking energy: -197.478 Base-Backbone interact. energy: -1.253 local terms energy: -230.935319 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -68.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -682.735120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.735120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.735120 (E_RNA) where: Base-Base interactions energy: -474.257 where: short stacking energy: -201.577 Base-Backbone interact. energy: -0.744 local terms energy: -207.734142 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -643.618664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.618664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.618664 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -183.616 Base-Backbone interact. energy: -1.273 local terms energy: -222.058433 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -60.612 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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -492.157463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.157463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.157463 (E_RNA) where: Base-Base interactions energy: -305.577 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.781 local terms energy: -185.799169 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -426.361268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.361268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.361268 (E_RNA) where: Base-Base interactions energy: -256.498 where: short stacking energy: -120.664 Base-Backbone interact. energy: 0.338 local terms energy: -170.201711 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -251.758582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.758582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.758582 (E_RNA) where: Base-Base interactions energy: -118.288 where: short stacking energy: -68.397 Base-Backbone interact. energy: 2.862 local terms energy: -136.333086 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -208.593565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.593565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.593565 (E_RNA) where: Base-Base interactions energy: -72.364 where: short stacking energy: -51.791 Base-Backbone interact. energy: -1.253 local terms energy: -134.976391 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -195.007644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.007644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.007644 (E_RNA) where: Base-Base interactions energy: -76.370 where: short stacking energy: -50.614 Base-Backbone interact. energy: 2.063 local terms energy: -120.701004 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: 2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -778.568251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.568251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.568251 (E_RNA) where: Base-Base interactions energy: -519.708 where: short stacking energy: -224.418 Base-Backbone interact. energy: -0.953 local terms energy: -257.907512 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -737.965215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.965215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.965215 (E_RNA) where: Base-Base interactions energy: -489.917 where: short stacking energy: -200.136 Base-Backbone interact. energy: -0.833 local terms energy: -247.214872 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -69.322 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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -713.718983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.718983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.718983 (E_RNA) where: Base-Base interactions energy: -475.007 where: short stacking energy: -195.941 Base-Backbone interact. energy: -1.086 local terms energy: -237.626642 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -660.008588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.008588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.008588 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -185.652 Base-Backbone interact. energy: -0.271 local terms energy: -227.595330 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -61.817 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: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -619.718940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.718940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.718940 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -176.188 Base-Backbone interact. energy: 2.510 local terms energy: -209.877195 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -518.478020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.478020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478020 (E_RNA) where: Base-Base interactions energy: -322.892 where: short stacking energy: -141.544 Base-Backbone interact. energy: 1.646 local terms energy: -197.232020 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -492.811170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.811170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.811170 (E_RNA) where: Base-Base interactions energy: -299.046 where: short stacking energy: -129.561 Base-Backbone interact. energy: 0.966 local terms energy: -194.731492 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -28.746 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: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -244.294711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.294711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.294711 (E_RNA) where: Base-Base interactions energy: -108.548 where: short stacking energy: -63.083 Base-Backbone interact. energy: -0.825 local terms energy: -134.921637 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -186.915362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.915362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.915362 (E_RNA) where: Base-Base interactions energy: -40.339 where: short stacking energy: -26.265 Base-Backbone interact. energy: -0.507 local terms energy: -146.070115 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: 11.494 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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -193.391075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.391075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.391075 (E_RNA) where: Base-Base interactions energy: -73.485 where: short stacking energy: -51.989 Base-Backbone interact. energy: 2.293 local terms energy: -122.199277 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -771.192867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.192867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.192867 (E_RNA) where: Base-Base interactions energy: -523.207 where: short stacking energy: -228.650 Base-Backbone interact. energy: -0.195 local terms energy: -247.791124 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -78.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -749.099472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.099472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.099472 (E_RNA) where: Base-Base interactions energy: -511.639 where: short stacking energy: -211.018 Base-Backbone interact. energy: -0.926 local terms energy: -236.533918 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -68.687 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: 481 Temperature: 1.000000 Total energy: -734.243734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.243734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.243734 (E_RNA) where: Base-Base interactions energy: -503.085 where: short stacking energy: -205.002 Base-Backbone interact. energy: -0.881 local terms energy: -230.277729 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -66.254 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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -663.651555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.651555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.651555 (E_RNA) where: Base-Base interactions energy: -439.554 where: short stacking energy: -189.485 Base-Backbone interact. energy: -1.456 local terms energy: -222.641813 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -62.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -670.466329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.466329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.466329 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -185.853 Base-Backbone interact. energy: 0.372 local terms energy: -228.681379 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -523.846255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.846255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.846255 (E_RNA) where: Base-Base interactions energy: -346.309 where: short stacking energy: -136.373 Base-Backbone interact. energy: 0.203 local terms energy: -177.739611 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -507.912295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.912295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.912295 (E_RNA) where: Base-Base interactions energy: -311.541 where: short stacking energy: -148.842 Base-Backbone interact. energy: -1.586 local terms energy: -194.784573 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -224.289541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.289541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.289541 (E_RNA) where: Base-Base interactions energy: -97.326 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.680 local terms energy: -126.283509 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -5.733 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: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -209.798668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.798668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.798668 (E_RNA) where: Base-Base interactions energy: -62.077 where: short stacking energy: -59.032 Base-Backbone interact. energy: 0.730 local terms energy: -148.451774 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: 6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -189.889016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.889016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.889016 (E_RNA) where: Base-Base interactions energy: -55.906 where: short stacking energy: -44.553 Base-Backbone interact. energy: -1.302 local terms energy: -132.681024 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ADAMTS9-AS2_HuR-a1d3392d_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE